|
|
The following changes have to be made to the Public Domain
version of Mopac 7, as available at the Computational Chemistry Archive:
gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources
in order to compile it with f2c/gcc combo for MS DOS machine.
In addition to the problems reported by Jiro TOYODA ,
Eberhard Heuser-Hofmann and
jstewart@fujitsu.com (Dr. James Stewart) (see original messages at
the same URL), several common block and call argument list mismatches,
variable names misspellings, uninitialized variables etc. were fixed.
Additionally, test data from Mopac6 PD distribution (available at URL
gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac6_sources)
was added. Although this version seems to reproduce the heats of
formation given in test samples, there is no guarantee it will work
for anything else :-)
Note for COSMO users: Although (after fixing several problems in the
original mopac code) COSMO heats of formation (reported in JCS Perkin
Trans II, 1993, pp 799-805) are now reproduced reasonably well (withing
few tenths of kcal) and geometry optimization now works both with BFGS
and EF, COSMO implementation in Mopac7 is probably not as solid as it
could have been.
Makefile is configured for cross-compiler running on SGI machine, so
some changes will be necessary in order to use it on other platforms.
In order to apply these changes, you will need patch, available from
the usual places (e.g. ftp://prep.ai.mit.edu/pub/gnu).
Serge Pachkovsky, ps@ocisgi7.unizh.ch
diff -cdN ../src.old//1scf.dat ./1scf.dat
*** ../src.old//1scf.dat
--- ./1scf.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,211 ----
+ SYMMETRY 1SCF GRADIENTS
+ Formaldehyde, for Demonstration Purposes
+ HEAT OF FORMATION SHOULD BE -32.8819 KCAL
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902
+ C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921
+ H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010
+ H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010
+
+ 3 1 4
+ 3 2 4
+
+ 1SCF T=25M GRADIENTS PULAY PRECISE
+ DOUBLET RHF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 12.824
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384
+ C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558
+ H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023
+ H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035
+ H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005
+ H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437
+ H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443
+
+ 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY
+ BIRADICAL FORM OF ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.146
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501
+ H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501
+ H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501
+ H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ MECI DEBUG 1SCF PULAY EXCITED SYMMETRY
+ EXCITED SINGLET STATE OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 106.651
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931
+ C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920
+ H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462
+ H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462
+ H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463
+ H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF
+ RHF TRIPLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.136
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501
+ H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501
+ H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501
+ H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ 1SCF GRADIENTS PULAY UHF SYMMETRY
+ UHF SINGLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 39.724
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984
+ C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984
+ H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492
+ H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492
+ H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492
+ H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ 1SCF GRADIENTS UHF HYPERFINE
+ UHF DOUBLET CALCULATION OF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 10.546
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337
+ C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516
+ H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017
+ H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035
+ H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001
+ H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432
+ H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442
+
+ 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY
+ UHF TRIPLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 41.668
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000
+ C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000
+ H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500
+ H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500
+ H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500
+ H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE
+ MINDO/3 CALCULATION OF FORMALDEHYDE
+ CALCULATED HEAT OF FORMATION SHOULD BE = -25.561
+ XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091
+ C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433
+ H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091
+ O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250
+ XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4
+
+ 3 1 4
+
+ GRADIENTS MINDO3 PULAY PRECISE 1SCF
+ MINDO/3 RHF CALCULATION OF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 21.786
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871
+ C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261
+ H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264
+ H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270
+ H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264
+ H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204
+ H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204
+
+ MMOK 1SCF GRADIENTS
+ Formamide
+ HEAT OF FORMATION SHOULD BE -39.381 KCAL
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889
+ N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301
+ H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797
+ C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754
+ O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704
+ H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565
+
+ NOMM 1SCF GRADIENTS PM3
+ Formamide
+ HEAT OF FORMATION SHOULD BE -41.823857 KCAL
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600
+ N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312
+ H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462
+ C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141
+ O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693
+ H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803
+
+ 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0
+ Methyl radical
+ HEAT OF FORMATION SHOULD BE = 25.796 KCAL
+ C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901
+ XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300
+ H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300
+ H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300
+
+ 2 1 4 5
+ 2 18 6
+ 4 2 5 6
+
+ SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS
+ HEAT OF FORMATION SHOULD BE -6.830
+
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288
+ XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763
+ H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763
+ H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ MICROS
+ 11101110
+ 11101101
+ 11101011
+ 11100111
+ 11011110
+ 11011101
+ 11011011
+ 11010111
+ 10111110
+ 10111101
+ 10111011
+ 10110111
+ 01111110
+ 01111101
+ 01111011
+ 01110111
+ OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF
+ BIRADICAL FORM OF ETHYLENE
+ HEAT OF FORMATION SHOULD BE = 106.651 KCAL
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925
+ C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925
+ H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463
+ H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463
+ H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463
+ H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET
+ SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI
+ BIRADICAL FORM OF ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502
+ H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502
+ H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502
+ H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502
+
+ 3 1 4 5 6
+ 3 2 4 5 6
diff -cdN ../src.old//Makefile ./Makefile
*** ../src.old//Makefile Tue Jan 26 01:11:48 1993
--- ./Makefile Fri Mar 10 08:54:16 1995
***************
*** 7,29 ****
# make Makes the MOPAC file
# make clean Clean up disk to minimum config
#
! FFLAGS = -O -c -static
HDRS = SIZES
- SRCS:sh = ls *.f
- OBJS = $(SRCS:.f=.o)
- SIZEDEPSRC:sh = grep -l -i ' INCLUDE ' *.f; true
- SIZEDEPEND = $(SIZEDEPSRC:.f=.o)
! mopac.exe: SIZES $(OBJS)
! @echo -n "Loading mopac.exe ... "
! f77 -O $(OBJS) -o mopac.exe
@echo "done"
clean:
! rm -f $(OBJS)
! $(SIZEDEPEND): $$< $(HDRS)
! $(FC) $(FFLAGS) $<
###
--- 7,96 ----
# make Makes the MOPAC file
# make clean Clean up disk to minimum config
#
! F77 = ./f77pc
! CC = gcc
! FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
! LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
! LIBS = -lf2c -lm
! #
! #F77 = f77
! #CC = cc
! #FFLAGS = -non_shared -static -O2 -g3
! #LD = $(F77) $(FFLAGS)
! #LIBS =
! #
! RM = rm
HDRS = SIZES
! FLARGE = greenf.f esp.f
! DUMMIES = fdummy.f
! FEXTRA = $(FLARGE)
! FSRCS = \
! aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
! bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
! compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
! densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
! deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
! dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
! dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
! dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
! ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
! force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
! getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
! haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
! iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
! matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
! molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
! pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
! react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
! search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
! thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
! wrttxt.f xerbla.f xyzint.f $(FEXTRA)
!
! CSRCS = f2c_mopac.c
!
! OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
! MOPAC = mopac
! MOPACSHELL = mopac.csh
! BINDIR = /usr/local/bin
! OWNER = root.bin
!
! $(MOPAC): f77pc SIZES $(OBJS)
! @echo -n "Loading $@ ... "
! $(LD) -o $@ $(OBJS) $(LIBS)
@echo "done"
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
clean:
! $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
! cleanall: clean
! $(RM) $(MOPAC)
!
! deinstall:
! $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
!
! install: $(MOPAC) $(MOPACSHELL)
! strip $(MOPAC)
! chmod 755 $(MOPAC) $(MOPACSHELL)
! chown $(OWNER) $(MOPAC) $(MOPACSHELL)
! /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
! /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
!
! ftnchek:
! ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
###
diff -cdN ../src.old//Makefile.big ./Makefile.big
*** ../src.old//Makefile.big
--- ./Makefile.big Fri Mar 10 08:36:40 1995
***************
*** 0 ****
--- 1,96 ----
+ #
+ # Makefile for making the executable of program MOPAC
+ #
+ #
+ # Valid Commands of this makefile
+ #
+ # make Makes the MOPAC file
+ # make clean Clean up disk to minimum config
+ #
+ F77 = ./f77pc
+ CC = gcc
+ FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
+ LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
+ LIBS = -lf2c -lm
+ #
+ #F77 = f77
+ #CC = cc
+ #FFLAGS = -non_shared -static -O2 -g3
+ #LD = $(F77) $(FFLAGS)
+ #LIBS =
+ #
+ RM = rm
+ HDRS = SIZES
+
+ FLARGE = greenf.f esp.f
+ DUMMIES = fdummy.f
+ FEXTRA = $(FLARGE)
+ FSRCS = \
+ aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
+ bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
+ compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
+ densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
+ deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
+ dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
+ dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
+ dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
+ ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
+ force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
+ getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
+ haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
+ iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
+ matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
+ molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
+ pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
+ react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
+ search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
+ thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
+ wrttxt.f xerbla.f xyzint.f $(FEXTRA)
+
+ CSRCS = f2c_mopac.c
+
+ OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
+ MOPAC = mopac
+ MOPACSHELL = mopac.csh
+ BINDIR = /usr/local/bin
+ OWNER = root.bin
+
+ $(MOPAC): f77pc SIZES $(OBJS)
+ @echo -n "Loading $@ ... "
+ $(LD) -o $@ $(OBJS) $(LIBS)
+ @echo "done"
+
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
+ clean:
+ $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
+
+ cleanall: clean
+ $(RM) $(MOPAC)
+
+ deinstall:
+ $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
+
+ install: $(MOPAC) $(MOPACSHELL)
+ strip $(MOPAC)
+ chmod 755 $(MOPAC) $(MOPACSHELL)
+ chown $(OWNER) $(MOPAC) $(MOPACSHELL)
+ /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
+ /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
+
+ ftnchek:
+ ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
+
+ ###
diff -cdN ../src.old//Makefile.sml ./Makefile.sml
*** ../src.old//Makefile.sml
--- ./Makefile.sml Fri Mar 10 08:54:12 1995
***************
*** 0 ****
--- 1,96 ----
+ #
+ # Makefile for making the executable of program MOPAC
+ #
+ #
+ # Valid Commands of this makefile
+ #
+ # make Makes the MOPAC file
+ # make clean Clean up disk to minimum config
+ #
+ F77 = ./f77pc
+ CC = gcc
+ FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
+ LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
+ LIBS = -lf2c -lm
+ #
+ #F77 = f77
+ #CC = cc
+ #FFLAGS = -non_shared -static -O2 -g3
+ #LD = $(F77) $(FFLAGS)
+ #LIBS =
+ #
+ RM = rm
+ HDRS = SIZES
+
+ FLARGE = greenf.f esp.f
+ DUMMIES = fdummy.f
+ FEXTRA = $(DUMMIES)
+ FSRCS = \
+ aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
+ bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
+ compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
+ densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
+ deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
+ dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
+ dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
+ dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
+ ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
+ force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
+ getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
+ haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
+ iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
+ matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
+ molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
+ pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
+ react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
+ search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
+ thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
+ wrttxt.f xerbla.f xyzint.f $(FEXTRA)
+
+ CSRCS = f2c_mopac.c
+
+ OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
+ MOPAC = mopac
+ MOPACSHELL = mopac.csh
+ BINDIR = /usr/local/bin
+ OWNER = root.bin
+
+ $(MOPAC): f77pc SIZES $(OBJS)
+ @echo -n "Loading $@ ... "
+ $(LD) -o $@ $(OBJS) $(LIBS)
+ @echo "done"
+
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
+ clean:
+ $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
+
+ cleanall: clean
+ $(RM) $(MOPAC)
+
+ deinstall:
+ $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
+
+ install: $(MOPAC) $(MOPACSHELL)
+ strip $(MOPAC)
+ chmod 755 $(MOPAC) $(MOPACSHELL)
+ chown $(OWNER) $(MOPAC) $(MOPACSHELL)
+ /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
+ /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
+
+ ftnchek:
+ ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
+
+ ###
diff -cdN ../src.old//SIZES ./SIZES
*** ../src.old//SIZES Wed Jun 16 05:13:40 1993
--- ./SIZES Fri Mar 10 08:54:28 1995
***************
*** 10,18 ****
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=30, MAXLIT=30)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
! PARAMETER (ISYBYL=1)
*
************************************************************************
*
--- 10,18 ----
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=60, MAXLIT=60)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
! PARAMETER (ISYBYL=0)
*
************************************************************************
*
***************
*** 43,53 ****
PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
PARAMETER (MAXPR=6*MAXORB)
PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
! PARAMETER (NMECI=11, NPULAY=MPACK, MMCI=60)
PARAMETER (MESP=50000)
PARAMETER (LENABC=400)
PARAMETER (LENAB2=LENABC*(LENABC+5))
PARAMETER (NPPA = 1082, MAXNSS = 500)
PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
************************************************************************
*DECK MOPAC
--- 43,55 ----
PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
PARAMETER (MAXPR=6*MAXORB)
PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
! PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
PARAMETER (MESP=50000)
PARAMETER (LENABC=400)
PARAMETER (LENAB2=LENABC*(LENABC+5))
PARAMETER (NPPA = 1082, MAXNSS = 500)
PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ *
+ PARAMETER (IGREEN=600000)
************************************************************************
*DECK MOPAC
diff -cdN ../src.old//SIZES.BIG ./SIZES.BIG
*** ../src.old//SIZES.BIG
--- ./SIZES.BIG Mon Jan 30 08:55:30 1995
***************
*** 0 ****
--- 1,55 ----
+ *COMDECK SIZES
+ ************************************************************************
+ * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC.
+ *
+ * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET:
+ * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS)
+ * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS.
+ * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS)
+ * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS)
+ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
+ * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
+ *
+ PARAMETER (MAXHEV=60, MAXLIT=60)
+ PARAMETER (MAXTIM=3600, MAXDMP=3600)
+ PARAMETER (ISYBYL=0)
+ *
+ ************************************************************************
+ *
+ * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER
+ *
+ ************************************************************************
+ *
+ * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS
+ *
+ * NAME DEFINITION
+ * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED.
+ * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION.
+ * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED.
+ * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX.
+ * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXHES AREA OF HESSIAN MATRIX
+ * MAXALL LARGER THAN MAXORB OR MAXPAR.
+ ************************************************************************
+ PARAMETER (VERSON=7.00D0)
+ PARAMETER (NUMATM=MAXHEV+MAXLIT)
+ PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
+ PARAMETER (MAXPAR=3*NUMATM)
+ PARAMETER (MAXBIG=MAXORB*MAXORB*2)
+ PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT
+ + +(MAXLIT*(MAXLIT-1))/2))
+ PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2)
+ PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
+ PARAMETER (MAXPR=6*MAXORB)
+ PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
+ PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
+ PARAMETER (MESP=50000)
+ PARAMETER (LENABC=400)
+ PARAMETER (LENAB2=LENABC*(LENABC+5))
+ PARAMETER (NPPA = 1082, MAXNSS = 500)
+ PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ *
+ PARAMETER (IGREEN=600000)
+ ************************************************************************
+ *DECK MOPAC
diff -cdN ../src.old//SIZES.SML ./SIZES.SML
*** ../src.old//SIZES.SML
--- ./SIZES.SML Mon Jan 30 15:47:45 1995
***************
*** 0 ****
--- 1,59 ----
+ *COMDECK SIZES
+ ************************************************************************
+ * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC.
+ *
+ * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET:
+ * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS)
+ * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS.
+ * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS)
+ * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS)
+ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
+ * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
+ *
+ * For a small version, do not forget to use FDUMMY sources instead
+ * of FLARGE ones in Makefile!
+ *
+ PARAMETER (MAXHEV=15, MAXLIT=24)
+ PARAMETER (MAXTIM=3600, MAXDMP=3600)
+ PARAMETER (ISYBYL=0)
+ *
+ ************************************************************************
+ *
+ * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER
+ *
+ ************************************************************************
+ *
+ * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS
+ *
+ * NAME DEFINITION
+ * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED.
+ * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION.
+ * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED.
+ * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX.
+ * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXHES AREA OF HESSIAN MATRIX
+ * MAXALL LARGER THAN MAXORB OR MAXPAR.
+ ************************************************************************
+ PARAMETER (VERSON=7.00D0)
+ PARAMETER (NUMATM=MAXHEV+MAXLIT)
+ PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
+ PARAMETER (MAXPAR=3*NUMATM)
+ PARAMETER (MAXBIG=MAXORB*MAXORB*2)
+ PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT
+ + +(MAXLIT*(MAXLIT-1))/2))
+ PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2)
+ PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
+ PARAMETER (MAXPR=6*MAXORB)
+ PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
+ PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
+ PARAMETER (MESP=50000)
+ PARAMETER (LENABC=400)
+ PARAMETER (LENAB2=LENABC*(LENABC+5))
+ PARAMETER (NPPA = 1082, MAXNSS = 500)
+ PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ * For a small version, disable green functions support, since they need
+ * a horrible amount of memory
+ PARAMETER (IGREEN=0)
+ ************************************************************************
+ *DECK MOPAC
diff -cdN ../src.old//addfck.f ./addfck.f
*** ../src.old//addfck.f Tue Apr 20 03:38:08 1993
--- ./addfck.f Thu Jan 26 10:30:30 1995
***************
*** 6,12 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 6,12 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
diff -cdN ../src.old//addhcr.f ./addhcr.f
*** ../src.old//addhcr.f Tue Apr 20 03:38:08 1993
--- ./addhcr.f Wed Jan 25 15:46:37 1995
***************
*** 5,11 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 5,11 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
diff -cdN ../src.old//addnuc.f ./addnuc.f
*** ../src.old//addnuc.f Tue Apr 20 03:38:08 1993
--- ./addnuc.f Thu Mar 9 18:14:52 1995
***************
*** 5,15 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CORE / CORE(107)
ENCLR=0.D0
I0=NPS2+NDEN*NPS
IDEN=0
--- 5,16 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CORE / CORE(107)
+
ENCLR=0.D0
I0=NPS2+NDEN*NPS
IDEN=0
diff -cdN ../src.old//anavib.f ./anavib.f
*** ../src.old//anavib.f Tue Apr 20 03:38:08 1993
--- ./anavib.f Tue Jan 17 14:53:06 1995
***************
*** 57,63 ****
I1=-2
DO 70 I=1,J-1
I1=I1+3
! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5
L=L+1
F(L)=0.D0
IF( RIJ(L) .LT. VDW) THEN
--- 57,63 ----
I1=-2
DO 70 I=1,J-1
I1=I1+3
! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5D0
L=L+1
F(L)=0.D0
IF( RIJ(L) .LT. VDW) THEN
diff -cdN ../src.old//bonds.f ./bonds.f
*** ../src.old//bonds.f Tue Apr 20 03:38:08 1993
--- ./bonds.f Wed Jan 25 17:15:58 1995
***************
*** 26,34 ****
DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM),
1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK)
2,SPSA(NUMATM),SPSQ(NUMATM)
! DIMENSION DENW(MAXORB,MAXORB)
LOGICAL CI,NCI,KCI
! CHARACTER*80 KEYWRD
C
CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0)
KCI=(INDEX(KEYWRD,'MICROS').EQ.0)
--- 26,34 ----
DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM),
1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK)
2,SPSA(NUMATM),SPSQ(NUMATM)
! C DIMENSION DENW(MAXORB,MAXORB)
LOGICAL CI,NCI,KCI
! CHARACTER*241 KEYWRD
C
CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0)
KCI=(INDEX(KEYWRD,'MICROS').EQ.0)
***************
*** 59,71 ****
K=MU+NORBS*(M-1)
27 SUM=SUM+C(L)*CBETA(K)
23 ZKAPPA=ZKAPPA+SUM**2
! ZKAPPA=1.D0/(ZKAPPA/DFLOAT(NALPHA+NBETA)+0.5D0)
ELSE
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
! ZKAPPA=1.0
ELSE
C****** ROHF CASE
! ZKAPPA=1.D0/(1.D0-(DFLOAT(NOPN)/DFLOAT(NELECS))/2.D0)
WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose
ENDIF
ENDIF
--- 59,71 ----
K=MU+NORBS*(M-1)
27 SUM=SUM+C(L)*CBETA(K)
23 ZKAPPA=ZKAPPA+SUM**2
! ZKAPPA=1.D0/(ZKAPPA/DBLE(NALPHA+NBETA)+0.5D0)
ELSE
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
! ZKAPPA=1.0D0
ELSE
C****** ROHF CASE
! ZKAPPA=1.D0/(1.D0-(DBLE(NOPN)/DBLE(NELECS))/2.D0)
WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose
ENDIF
ENDIF
***************
*** 78,84 ****
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
! X=0.0
DO 30 IL=L,LL
DO 30 IH=K,KK
30 X=X+B(IL,IH)*B(IL,IH)
--- 78,84 ----
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
! X=0.0D0
DO 30 IL=L,LL
DO 30 IH=K,KK
30 X=X+B(IL,IH)*B(IL,IH)
diff -cdN ../src.old//btoc.f ./btoc.f
*** ../src.old//btoc.f Tue Apr 20 03:38:08 1993
--- ./btoc.f Wed Jan 25 15:46:06 1995
***************
*** 6,12 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 6,12 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
***************
*** 18,30 ****
10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J)
C FILLING B-MATRIX
I0=NPS2-NDEN
! IDEN=0.
DO 50 I=1,NUMAT
IA=NFIRST(I)
IDEL=NLAST(I)-IA
NATI=NAT(I)
! DDI=DD(NATI)*2*.529177
! QQI2=(.529177*QQ(NATI))**2
DO 20 IX=1,3
XX(IX)=COORD(IX,I)
20 CONTINUE
--- 18,30 ----
10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J)
C FILLING B-MATRIX
I0=NPS2-NDEN
! IDEN=0
DO 50 I=1,NUMAT
IA=NFIRST(I)
IDEL=NLAST(I)-IA
NATI=NAT(I)
! DDI=DD(NATI)*2*.529177D0
! QQI2=(.529177D0*QQ(NATI))**2
DO 20 IX=1,3
XX(IX)=COORD(IX,I)
20 CONTINUE
***************
*** 53,59 ****
50 IDEN=IDEN+1+IDEL**2
I1=NPS2+NDEN*NPS
C FILLING C-MATRIX
! FACT=-.5*2*13.6058*.5292*FEPSI
DO 110 I=1,NDEN
DO 80 K=1,NPS
BHK=0.D0
--- 53,59 ----
50 IDEN=IDEN+1+IDEL**2
I1=NPS2+NDEN*NPS
C FILLING C-MATRIX
! FACT=-.5D0*2*13.6058D0*.5292D0*FEPSI
DO 110 I=1,NDEN
DO 80 K=1,NPS
BHK=0.D0
***************
*** 72,78 ****
ABCMAT(I1)=FACT*CIJ
100 CONTINUE
110 CONTINUE
! I1=NSP2+NDEN*NSP
DO 120 I=1,NDEN
120 I1=I1+I
DO 130 I=1,NPS
--- 72,78 ----
ABCMAT(I1)=FACT*CIJ
100 CONTINUE
110 CONTINUE
! I1=NPS2+NDEN*NPS
DO 120 I=1,NDEN
120 I1=I1+I
DO 130 I=1,NPS
diff -cdN ../src.old//calpar.f ./calpar.f
*** ../src.old//calpar.f Tue Apr 20 03:38:08 1993
--- ./calpar.f Tue Jan 17 12:13:10 1995
***************
*** 126,160 ****
QQM(I)=QQ(I)
C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS.
JMAX=5
! GDD1= (P2*HSP(I)/(27.21* 4.*DD(I)**2))**(1./3.)
! GQQ= (P4*HPP/(27.21*48.*QQ(I)**4))**0.2
D1=GDD1
! D2=GDD1+0.04
Q1=GQQ
! Q2=GQQ+0.04
DO 10 J=1,JMAX
DF=D2-D1
! HSP1= 2.*D1 - 2./SQRT(4.*DD(I)**2+1./D1**2)
! HSP2= 2.*D2 - 2./SQRT(4.*DD(I)**2+1./D2**2)
HSP1= HSP1/P2
HSP2= HSP2/P2
! D3= D1 + DF*(HSP(I)/27.21-HSP1)/(HSP2-HSP1)
D1= D2
D2= D3
10 CONTINUE
DO 20 J=1,JMAX
QF=Q2-Q1
! HPP1= 4.*Q1 - 8./SQRT(4.*QQ(I)**2+1./Q1**2)
! 1 + 4./SQRT(8.*QQ(I)**2+1./Q1**2)
! HPP2= 4.*Q2 - 8./SQRT(4.*QQ(I)**2+1./Q2**2)
! 1 + 4./SQRT(8.*QQ(I)**2+1./Q2**2)
HPP1= HPP1/P4
HPP2= HPP2/P4
! Q3= Q1 + QF*(HPP/27.21-HPP1)/(HPP2-HPP1)
Q1= Q2
Q2= Q3
20 CONTINUE
! AM(I)= GSS(I)/27.21
AD(I)= D2
AQ(I)= Q2
AMM(I)=AM(I)
--- 126,160 ----
QQM(I)=QQ(I)
C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS.
JMAX=5
! GDD1= (P2*HSP(I)/(27.21D0* 4.D0*DD(I)**2))**(1.D0/3.D0)
! GQQ= (P4*HPP/(27.21D0*48.D0*QQ(I)**4))**0.2D0
D1=GDD1
! D2=GDD1+0.04D0
Q1=GQQ
! Q2=GQQ+0.04D0
DO 10 J=1,JMAX
DF=D2-D1
! HSP1= 2.D0*D1 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D1**2)
! HSP2= 2.D0*D2 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D2**2)
HSP1= HSP1/P2
HSP2= HSP2/P2
! D3= D1 + DF*(HSP(I)/27.21D0-HSP1)/(HSP2-HSP1)
D1= D2
D2= D3
10 CONTINUE
DO 20 J=1,JMAX
QF=Q2-Q1
! HPP1= 4.D0*Q1 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q1**2)
! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q1**2)
! HPP2= 4.D0*Q2 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q2**2)
! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q2**2)
HPP1= HPP1/P4
HPP2= HPP2/P4
! Q3= Q1 + QF*(HPP/27.21D0-HPP1)/(HPP2-HPP1)
Q1= Q2
Q2= Q3
20 CONTINUE
! AM(I)= GSS(I)/27.21D0
AD(I)= D2
AQ(I)= Q2
AMM(I)=AM(I)
diff -cdN ../src.old//compare.csh ./compare.csh
*** ../src.old//compare.csh
--- ./compare.csh Mon Jan 30 11:19:07 1995
***************
*** 0 ****
--- 1,6 ----
+ #!/usr/bin/tcsh
+ foreach x (*.out)
+ tr "0" " " <$x >/tmp/old.$$
+ tr "0" " " /tmp/new.$$
+ diff -t /tmp/old.$$ /tmp/new.$$ >$x:r.diff
+ end
diff -cdN ../src.old//compfg.f ./compfg.f
*** ../src.old//compfg.f Tue Apr 20 03:38:10 1993
--- ./compfg.f Thu Mar 9 18:14:58 1995
***************
*** 2,11 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR)
! LOGICAL LGRAD, FULSCF
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /ATHEAT/ ATHEAT
COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC)
COMMON /ENUCLR/ ENUCLR
--- 2,11 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR)
! LOGICAL LGRAD, FULSCF, LIMSCF
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /ATHEAT/ ATHEAT
COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC)
COMMON /ENUCLR/ ENUCLR
***************
*** 128,134 ****
ENDIF
IF(INT.AND.ANALYT)REWIND 2
C COSMO change A. Klamt
! IF (.NOT. USEPS) THEN
C end of COSMO change
IF(TIMES)CALL TIMER('BEFORE HCORE')
IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR)
--- 128,135 ----
ENDIF
IF(INT.AND.ANALYT)REWIND 2
C COSMO change A. Klamt
! * IF (.NOT. USEPS) THEN
! IF (.NOT. ISEPS) THEN
C end of COSMO change
IF(TIMES)CALL TIMER('BEFORE HCORE')
IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR)
***************
*** 152,159 ****
C COSMO change A. Klamt 18.7.91
ENDIF
IF (ISEPS) THEN
C The following routine constructs the dielectric screening surface
! CALL CONSTS (COORD,.TRUE.)
C The following routine constructs dielectric response matrix CCMAT
CALL BTOC (COORD)
C A. Klamt 18.7.91
--- 153,162 ----
C COSMO change A. Klamt 18.7.91
ENDIF
IF (ISEPS) THEN
+ INDEPS=INDEX(KEYWRD,'EPS=')
+ CALL INITSV (INDEPS)
C The following routine constructs the dielectric screening surface
! CALL CONSTS (COORD)
C The following routine constructs dielectric response matrix CCMAT
CALL BTOC (COORD)
C A. Klamt 18.7.91
***************
*** 171,177 ****
ELSE
ELECT=0.D0
ENDIF
! ESCF=(ELECT+ENUCLR)*23.060542301389D0+ATHEAT
IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF
DO 61 I=1,NNHCO
CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE)
--- 174,180 ----
ELSE
ELECT=0.D0
ENDIF
! ESCF=(ELECT+ENUCLR)*23.061D0+ATHEAT
IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF
DO 61 I=1,NNHCO
CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE)
diff -cdN ../src.old//consts.f ./consts.f
*** ../src.old//consts.f Tue Apr 20 03:38:10 1993
--- ./consts.f Thu Mar 9 18:15:05 1995
***************
*** 10,16 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 10,17 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM)
! x /SOLVPS/ NPSX, NPS2X
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
***************
*** 20,25 ****
--- 21,30 ----
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
EQUIVALENCE (ABCMAT(LENABC*LENABC+1),XSP)
+
+ NPS = NPSX
+ NPS2 = NPS2X
+
ISUP=(NPS.GT.0)
N0(1)=NPS2
N0(2)=-NPS
***************
*** 45,55 ****
INSET=1
IATSP(LENABC+1)=0
NPS = 0
DO 340 I=1,NUMAT
DS=SQRT(4.D0/NSPA)
IF (NAT(I) .EQ. 1) DS=2*DS
C2DS=COS(2.D0*DS)
- AREA=0.D0
R=SRAD(I)
RI=R-RDS
DO 20 IX=1,3
--- 50,60 ----
INSET=1
IATSP(LENABC+1)=0
NPS = 0
+ AREA=0.D0
DO 340 I=1,NUMAT
DS=SQRT(4.D0/NSPA)
IF (NAT(I) .EQ. 1) DS=2*DS
C2DS=COS(2.D0*DS)
R=SRAD(I)
RI=R-RDS
DO 20 IX=1,3
***************
*** 58,64 ****
IF(ISUP) THEN
IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3'
NPS2=NPS3
! IF (IATSP(NPS0) .NE. I) GO TO 340
DO 30 IPS=NPS2,LENABC+1
30 IF(IATSP(IPS) .NE. I) GO TO 40
40 NPS3=IPS
--- 63,69 ----
IF(ISUP) THEN
IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3'
NPS2=NPS3
! * IF (IATSP(NPS0) .NE. I) GO TO 340
DO 30 IPS=NPS2,LENABC+1
30 IF(IATSP(IPS) .NE. I) GO TO 40
40 NPS3=IPS
***************
*** 122,141 ****
DIST1=0.D0
DO 80 IX=1,3
80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2
! DIST=1./SQRT(DIST1)
TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST
TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST
TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST
END IF
90 IF (NN2 .EQ. 0) THEN
! TM(2,1,I)=-TM(1,2,I)
! TM(2,2,I)=TM(1,1,I)
TM(2,3,I)=0.D0
ELSE
DIST2=0.D0
DO 100 IX=1,3
100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2
! DIST=1./SQRT(DIST2)
XX(1)=(COORD(1,NN2)-XA(1))*DIST
XX(2)=(COORD(2,NN2)-XA(2))*DIST
XX(3)=(COORD(3,NN2)-XA(3))*DIST
--- 127,147 ----
DIST1=0.D0
DO 80 IX=1,3
80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2
! DIST=1.D0/SQRT(DIST1)
TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST
TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST
TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST
END IF
90 IF (NN2 .EQ. 0) THEN
! DIST=SQRT(TM(1,3,I)**2+TM(1,2,I)**2+TM(1,1,I)**2)
! TM(2,1,I)=-TM(1,2,I)/DIST
! TM(2,2,I)=TM(1,1,I)/DIST
TM(2,3,I)=0.D0
ELSE
DIST2=0.D0
DO 100 IX=1,3
100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2
! DIST=1.D0/SQRT(DIST2)
XX(1)=(COORD(1,NN2)-XA(1))*DIST
XX(2)=(COORD(2,NN2)-XA(2))*DIST
XX(3)=(COORD(3,NN2)-XA(3))*DIST
***************
*** 163,168 ****
--- 169,195 ----
X=XX(1)*TM(1,IX,I)+XX(2)*TM(2,IX,I)+XX(3)*TM(3,IX,I)
DIRTM(IX,J)=X
110 CONTINUE
+ C FIND THE POINTS OF THE BASIC GRID ON THE SAS
+ NAREA=0
+ DO 160 J = 1,NPPA
+ DIN(J)=.FALSE.
+ DO 130 IX=1,3
+ XX(IX) = XA(IX) + DIRTM(IX,J)* R
+ 130 CONTINUE
+ DO 150 K = 1, NUMAT
+ IF (K . EQ. I) GO TO 150
+ DIST=0.D0
+ DO 140 IX=1,3
+ DIST = DIST + (XX(IX) - COORD(IX,K))**2
+ 140 CONTINUE
+ DIST=SQRT(DIST)-SRAD(K)
+ IF (DIST .LT. 0) GO TO 160
+ 150 CONTINUE
+ NAREA=NAREA+1
+ DIN(J)=.TRUE.
+ 160 CONTINUE
+ IF( NAREA.EQ.0 ) GOTO 340
+ AREA=AREA+NAREA*RI*RI
IF (ISUP) THEN
DO 120 J=NPS2,NPS3-1
NPS=NPS+1
***************
*** 192,217 ****
COSURF(3,NPS)=XX(1)*TM(1,3,I)+XX(2)*TM(2,3,I)+XX(3)*TM(3,3,I)
45 CONTINUE
ENDIF
- C FIND THE POINTS OF THE BASIC GRID ON THE SAS
- NAREA=0
- DO 160 J = 1,NPPA
- DIN(J)=.FALSE.
- DO 130 IX=1,3
- XX(IX) = XA(IX) + DIRTM(IX,J)* R
- 130 CONTINUE
- DO 150 K = 1, NUMAT
- IF (K . EQ. I) GO TO 150
- DIST=0.
- DO 140 IX=1,3
- DIST = DIST + (XX(IX) - COORD(IX,K))**2
- 140 CONTINUE
- DIST=SQRT(DIST)-SRAD(K)
- IF (DIST .LT. 0) GO TO 160
- 150 CONTINUE
- NAREA=NAREA+1
- DIN(J)=.TRUE.
- 160 CONTINUE
- AREA=AREA+NAREA*RI*RI
200 SDIS0=SDIS
DO 210 IPS=NPS0,NPS
NAR(IPS)=0
--- 219,224 ----
***************
*** 325,331 ****
NARJ=NAR(JPS)
NSETFJ=NSETF(JPS)
J=IATSP(JPS)
! DIST=0.
DO 370 IX=1,3
XJ(IX)=COORD(IX,J)-XI(IX)
370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2
--- 332,338 ----
NARJ=NAR(JPS)
NSETFJ=NSETF(JPS)
J=IATSP(JPS)
! DIST=0.D0
DO 370 IX=1,3
XJ(IX)=COORD(IX,J)-XI(IX)
370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2
***************
*** 360,368 ****
J2=NSET(L)
C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ
C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)
! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2
! 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5
! 2D0
420 CONTINUE
END IF
430 CONTINUE
--- 367,380 ----
J2=NSET(L)
C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ
C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2
! C 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5
! C 2D0
! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2
! 1 +(DIRVEC(2,J2)*RJ-XX(2))**2
! 2 +(DIRVEC(3,J2)*RJ-XX(3))**2)**(-.5D0)
! C ***************************** at 1994-05-25 *****
420 CONTINUE
END IF
430 CONTINUE
***************
*** 376,382 ****
--- 388,402 ----
450 CONTINUE
C INVERT A-MATRIX
CALL DGETRF(NPS,NPS,ABCMAT,NPS,IPIV,INFO)
+ IF( INFO.NE.0 ) THEN
+ WRITE(*,*) ' DGETRF FAILED WITH ERROR CODE ', INFO
+ STOP 'CONSTS'
+ ENDIF
CALL DGETRI(NPS,ABCMAT,NPS,IPIV,XSP, 3*LENABC,INFO)
+ IF( INFO.NE.0 ) THEN
+ WRITE(*,*) ' DGETRI FAILED WITH ERROR CODE ', INFO
+ STOP 'CONSTS'
+ ENDIF
C STORE INV. A-MATRIX AS LOWER TRIANGLE
II=0
DO 460 I=1,NPS
diff -cdN ../src.old//cqden.f ./cqden.f
*** ../src.old//cqden.f Tue Apr 20 03:38:10 1993
--- ./cqden.f Tue Jan 17 15:25:03 1995
***************
*** 8,14 ****
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
! COMMON /DENSTY/ P(MPACK)
COMMON /CORE / CORE(107)
IDEN=0
DO 30 I=1,NUMAT
--- 8,14 ----
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
! COMMON /DENSTY/ P(MPACK), PA(MPACK), PB(MPACK)
COMMON /CORE / CORE(107)
IDEN=0
DO 30 I=1,NUMAT
diff -cdN ../src.old//dcart.f ./dcart.f
*** ../src.old//dcart.f Tue Apr 20 03:38:10 1993
--- ./dcart.f Wed Jan 25 10:28:23 1995
***************
*** 77,83 ****
DO 120 JK=K2L,K2U
DO 120 KL=K3L,K3U
JJJ=JJJ+1
! KKK=KKK-1
DO 40 L=1,3
40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC
1(L,3)*KL
--- 77,83 ----
DO 120 JK=K2L,K2U
DO 120 KL=K3L,K3U
JJJ=JJJ+1
! * KKK=KKK-1
DO 40 L=1,3
40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC
1(L,3)*KL
***************
*** 173,178 ****
--- 173,179 ----
C DO 170 I=1,6
C 170 LSTOR1(I)=LSTOR2(I)
IF ( .NOT. DEBUG) RETURN
+ IW = 6
WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X,
1''NUMBER ATOM '',5X,''X'',12X,''Y'',12X,''Z'',/)')
IF(NCELLS.EQ.1)THEN
***************
*** 186,191 ****
--- 187,193 ----
1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I)+DXYZ(J,I+1)+DXYZ(J,I+2)
2,J=1,3),I=1,NUMTOT,3)
ENDIF
+ IROT = 2
IF (ANADER) REWIND IROT
C end of COSMO (A. Klamt) changes
IF ( .NOT. DEBUG) RETURN
diff -cdN ../src.old//denrot.f ./denrot.f
*** ../src.old//denrot.f Tue Apr 20 03:38:10 1993
--- ./denrot.f Tue Jan 17 15:33:56 1995
***************
*** 2,8 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 2,8 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
diff -cdN ../src.old//deri2.f ./deri2.f
*** ../src.old//deri2.f Tue Apr 20 03:38:12 1993
--- ./deri2.f Fri Jan 27 09:43:44 1995
***************
*** 79,85 ****
COMMON /WORK2 / BAB(MMCI,MMCI),
+DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI)
COMMON /NUMCAL/ NUMCAL
! DIMENSION LCONV(60)
LOGICAL FAIL, LCONV, DEBUG, LBAB
CHARACTER KEYWRD*241
DATA ICALCN/0/
--- 79,85 ----
COMMON /WORK2 / BAB(MMCI,MMCI),
+DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI)
COMMON /NUMCAL/ NUMCAL
! DIMENSION LCONV(MMCI)
LOGICAL FAIL, LCONV, DEBUG, LBAB
CHARACTER KEYWRD*241
DATA ICALCN/0/
***************
*** 90,96 ****
IF(ICALCN.NE.NUMCAL) THEN
DEBUG=INDEX(KEYWRD,' DERI2').NE.0
ICALCN=NUMCAL
! MAXITE=MIN(60,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR)
MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR))
NFIRST=MIN(NVAR,1+MAXITE/4)
ENDIF
--- 90,96 ----
IF(ICALCN.NE.NUMCAL) THEN
DEBUG=INDEX(KEYWRD,' DERI2').NE.0
ICALCN=NUMCAL
! MAXITE=MIN(MMCI,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR)
MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR))
NFIRST=MIN(NVAR,1+MAXITE/4)
ENDIF
diff -cdN ../src.old//dernvo.f ./dernvo.f
*** ../src.old//dernvo.f Tue Apr 20 03:38:12 1993
--- ./dernvo.f Wed Jan 25 10:47:11 1995
***************
*** 43,48 ****
--- 43,54 ----
* IN KCAL/MOL/ANGSTROM (3 * NUMAT OF THESE)
*
***********************************************************************
+ C
+ C NW2 and NW3 should be set to *something*, probably sizes of WORK2
+ C and WORK3 arrays? Since the code works with NW2 and NW3 set to zero
+ C by implicit initialization, we can as well do it explicitly.... -P.S.
+ C
+ PARAMETER (NW2=0,NW3=0)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM)
1 ,NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA
2 ,NCLOSE,NOPEN,NDUMY,FRACT
diff -cdN ../src.old//dfock2.f ./dfock2.f
*** ../src.old//dfock2.f Tue Apr 20 03:38:12 1993
--- ./dfock2.f Wed Jan 25 10:47:35 1995
***************
*** 111,117 ****
IF(II.EQ.JJ) GOTO 260
JA=NFIRST(JJ)
JB=NLAST(JJ)
! JC=NMIDLE(JJ)
IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN
C
C HEAVY-ATOM - HEAVY-ATOM
--- 111,117 ----
IF(II.EQ.JJ) GOTO 260
JA=NFIRST(JJ)
JB=NLAST(JJ)
! * JC=NMIDLE(JJ)
IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN
C
C HEAVY-ATOM - HEAVY-ATOM
diff -cdN ../src.old//dfpsav.f ./dfpsav.f
*** ../src.old//dfpsav.f Tue Apr 20 03:38:12 1993
--- ./dfpsav.f Tue Jan 17 15:33:50 1995
***************
*** 23,34 ****
COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP
COMMON /PPARAM/ CURRT
COMMON /GPARAM/ CURRT1,CURRT2
! COMMON /PROFIL/ PROFIL
COMMON /SURF / SURF
COMMON /KLOOP / KLOOP
COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE
COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /ELEMTS/ ELEMNT(107)
--- 23,37 ----
COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP
COMMON /PPARAM/ CURRT
COMMON /GPARAM/ CURRT1,CURRT2
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /PROFIL/ PROFIL
! COMMON /PROFIC/ PROFIL
! C ***************************** at 1994-05-25 *****
COMMON /SURF / SURF
COMMON /KLOOP / KLOOP
COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE
COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /ELEMTS/ ELEMNT(107)
diff -cdN ../src.old//diegrd.f ./diegrd.f
*** ../src.old//diegrd.f Tue Apr 20 03:38:12 1993
--- ./diegrd.f Thu Jan 26 10:32:35 1995
***************
*** 5,11 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 QS(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 5,11 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 QS(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
***************
*** 22,28 ****
20 DB(IX,I)=0.D0
DB(0,1)=1.D0
CALL CQDEN()
! FACT=-2*13.6058*.5292*FEPSI*23.061
DO 30 I=1,NPS
30 QS(I)=0.D0
I0=NPS2-NDEN
--- 22,28 ----
20 DB(IX,I)=0.D0
DB(0,1)=1.D0
CALL CQDEN()
! FACT=-2*13.6058D0*.5292D0*FEPSI*23.061D0
DO 30 I=1,NPS
30 QS(I)=0.D0
I0=NPS2-NDEN
***************
*** 51,57 ****
XL(IX)=XXX
DIST2=DIST2+XXX*XXX
90 CONTINUE
! FF=QSK*QS(L)*FACT*DIST2**-1.5D0
DO 100 IX=1,3
DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF
DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF
--- 51,60 ----
XL(IX)=XXX
DIST2=DIST2+XXX*XXX
90 CONTINUE
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C FF=QSK*QS(L)*FACT*DIST2**-1.5D0
! FF=QSK*QS(L)*FACT*DIST2**(-1.5D0)
! C ***************************** at 1994-05-25 *****
DO 100 IX=1,3
DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF
DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF
***************
*** 74,82 ****
XX(IX)=XXX
DIST2=DIST2+XXX*XXX
140 CONTINUE
! DDI=DD(NATI)*2*.529177
! QQI2=(.529177*QQ(NATI))**2
! FF0=-QSK*FACT*DIST2**-1.5D0
IF(IDEL .EQ. 0) GO TO 150
RM2=1.D0/DIST2
RM4=RM2**2
--- 77,88 ----
XX(IX)=XXX
DIST2=DIST2+XXX*XXX
140 CONTINUE
! DDI=DD(NATI)*2*.529177D0
! QQI2=(.529177D0*QQ(NATI))**2
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C FF0=-QSK*FACT*DIST2**-1.5D0
! FF0=-QSK*FACT*DIST2**(-1.5D0)
! C ***************************** at 1994-05-25 *****
IF(IDEL .EQ. 0) GO TO 150
RM2=1.D0/DIST2
RM4=RM2**2
diff -cdN ../src.old//diis.f ./diis.f
*** ../src.old//diis.f Tue Apr 20 03:38:12 1993
--- ./diis.f Tue Jan 17 12:18:16 1995
***************
*** 329,335 ****
C CONTAINED IN BIGA)
C
80 IF (BIGA) 100,90,100
! 90 D=0.0
RETURN
100 DO 120 I=1,N
IF (I-K) 110,120,110
--- 329,335 ----
C CONTAINED IN BIGA)
C
80 IF (BIGA) 100,90,100
! 90 D=0.0D0
RETURN
100 DO 120 I=1,N
IF (I-K) 110,120,110
***************
*** 365,371 ****
C
C REPLACE PIVOT BY RECIPROCAL
C
! A(KK)=1.0/BIGA
180 CONTINUE
C
C FINAL ROW AND COLUMN INTERCHANGE
--- 365,371 ----
C
C REPLACE PIVOT BY RECIPROCAL
C
! A(KK)=1.0D0/BIGA
180 CONTINUE
C
C FINAL ROW AND COLUMN INTERCHANGE
diff -cdN ../src.old//dipind.f ./dipind.f
*** ../src.old//dipind.f Tue Apr 20 03:38:14 1993
--- ./dipind.f Tue Jan 17 15:33:41 1995
***************
*** 8,14 ****
COMMON /CORE / CORE(107)
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 8,14 ----
COMMON /CORE / CORE(107)
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
***************
*** 83,89 ****
C
IF (ICALCN.NE.NUMCAL) THEN
DO 20 I=2,107
! 20 HYF(I,1)= 5.0832*DD(I)
WTMOL=0.D0
SUM=0.D0
DO 30 I=1,NUMAT
--- 83,89 ----
C
IF (ICALCN.NE.NUMCAL) THEN
DO 20 I=2,107
! 20 HYF(I,1)= 5.0832D0*DD(I)
WTMOL=0.D0
SUM=0.D0
DO 30 I=1,NUMAT
diff -cdN ../src.old//dipole.f ./dipole.f
*** ../src.old//dipole.f Tue Apr 20 03:38:14 1993
--- ./dipole.f Tue Jan 17 12:19:00 1995
***************
*** 68,74 ****
ICALCN=NUMCAL
IF (FIRST) THEN
DO 10 I=2,107
! 10 HYF(I,1)= 5.0832*DD(I)
WTMOL=0.D0
SUM=0.D0
DO 20 I=1,NUMAT
--- 68,74 ----
ICALCN=NUMCAL
IF (FIRST) THEN
DO 10 I=2,107
! 10 HYF(I,1)= 5.0832D0*DD(I)
WTMOL=0.D0
SUM=0.D0
DO 20 I=1,NUMAT
diff -cdN ../src.old//drc.f ./drc.f
*** ../src.old//drc.f Tue Apr 20 03:38:14 1993
--- ./drc.f Wed Jan 25 10:48:43 1995
***************
*** 19,25 ****
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /NUMCAL/ NUMCAL
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
--- 19,25 ----
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /NUMCAL/ NUMCAL
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
***************
*** 431,437 ****
C
C CONVERT ENERGY INTO KCAL/MOLE
C
! EKIN=0.5*EKIN/4.184D10
C
C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY
C
--- 431,437 ----
C
C CONVERT ENERGY INTO KCAL/MOLE
C
! EKIN=0.5D0*EKIN/4.184D10
C
C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY
C
diff -cdN ../src.old//dvfill.f ./dvfill.f
*** ../src.old//dvfill.f Tue Apr 20 03:38:14 1993
--- ./dvfill.f Tue Jan 17 12:20:56 1995
***************
*** 16,23 ****
DIRVEC (2,1) = 0.D0
DIRVEC (3,1) = 0.D0
ND=1
! R=SQRT(.8)
! H=SQRT(.2)
DO 10 I= -1,1,2
DO 10 J= 1,5
ND=ND+1
--- 16,23 ----
DIRVEC (2,1) = 0.D0
DIRVEC (3,1) = 0.D0
ND=1
! R=SQRT(.8D0)
! H=SQRT(.2D0)
DO 10 I= -1,1,2
DO 10 J= 1,5
ND=ND+1
***************
*** 65,71 ****
90 CONTINUE
IF (K .EQ. 2*KH) GO TO 140
C CREATE TO ADDITIONAL SUBGRIDS
! T=1./3
DO 110 I=1,20
NA=FSET(1,I)
NB=FSET(2,I)
--- 65,71 ----
90 CONTINUE
IF (K .EQ. 2*KH) GO TO 140
C CREATE TO ADDITIONAL SUBGRIDS
! T=1.D0/3.D0
DO 110 I=1,20
NA=FSET(1,I)
NB=FSET(2,I)
***************
*** 77,83 ****
100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T)
1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T)
110 CONTINUE
! T=2./3
DO 130 I=1,20
NA=FSET(1,I)
NB=FSET(2,I)
--- 77,83 ----
100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T)
1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T)
110 CONTINUE
! T=2.D0/3.D0
DO 130 I=1,20
NA=FSET(1,I)
NB=FSET(2,I)
***************
*** 91,100 ****
130 CONTINUE
C NORMALIZE ALL VECTORS
140 DO 170 I=1,NPPA
! DIST=0.
DO 150 IX=1,3
150 DIST=DIST+DIRVEC(IX,I)**2
! DIST=1./SQRT(DIST)
DO 160 IX=1,3
160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST
170 CONTINUE
--- 91,100 ----
130 CONTINUE
C NORMALIZE ALL VECTORS
140 DO 170 I=1,NPPA
! DIST=0.D0
DO 150 IX=1,3
150 DIST=DIST+DIRVEC(IX,I)**2
! DIST=1.D0/SQRT(DIST)
DO 160 IX=1,3
160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST
170 CONTINUE
diff -cdN ../src.old//ef.f ./ef.f
*** ../src.old//ef.f Tue Apr 20 03:38:14 1993
--- ./ef.f Wed Jan 25 17:49:50 1995
***************
*** 1,6 ****
SUBROUTINE EF(XPARAM, NVAR, FUNCT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
! REAL*8 LAMDA,LAMDA0
INCLUDE 'SIZES'
DIMENSION XPARAM(MAXPAR)
**********************************************************************
--- 1,6 ----
SUBROUTINE EF(XPARAM, NVAR, FUNCT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
! DOUBLE PRECISION LAMDA,LAMDA0
INCLUDE 'SIZES'
DIMENSION XPARAM(MAXPAR)
**********************************************************************
***************
*** 27,38 ****
C
COMMON /MESAGE/ IFLEPO,ISCF
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /ISTOPE/ AMS(107)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
! COMMON /TIME / TIME0
COMMON /GRADNT/ GRAD(MAXPAR),GNFINA
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 27,41 ----
C
COMMON /MESAGE/ IFLEPO,ISCF
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /ISTOPE/ AMS(107)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /GRADNT/ GRAD(MAXPAR),GNFINA
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
***************
*** 43,56 ****
CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
CONVEX 1PMAT(MAXPAR*MAXPAR)
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! 1PMAT(MAXHES)
CONVEX COMMON /SCRACH/ PVEC
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
COMMON/THREADS/NUM_THREADS
! COMMON/FLUSH/NFLUSH
DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR),
1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar),
--- 46,62 ----
CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
CONVEX 1PMAT(MAXPAR*MAXPAR)
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! 1PMAT(MAXPAR**2)
CONVEX COMMON /SCRACH/ PVEC
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
COMMON/THREADS/NUM_THREADS
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON/FLUSH/NFLUSH
! COMMON/FLUSHC/NFLUSH
! C ***************************** at 1994-05-25 *****
DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR),
1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar),
***************
*** 458,464 ****
COMMON /TITLES/ KOMENT,TITLE
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /LOCVAR/ LOCVAR(2,MAXPAR)
COMMON /NUMSCF/ NSCF
COMMON /KEYWRD/ KEYWRD
--- 464,470 ----
COMMON /TITLES/ KOMENT,TITLE
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /LOCVAR/ LOCVAR(2,MAXPAR)
COMMON /NUMSCF/ NSCF
COMMON /KEYWRD/ KEYWRD
***************
*** 556,567 ****
COMMON /NUMCAL/ NUMCAL
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR)
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
DIMENSION IPOW(9)
LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin
CHARACTER*241 KEYWRD,LINE
CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1
DATA CHDOT,ZERO,NINE /'.','0','9'/
--- 562,576 ----
COMMON /NUMCAL/ NUMCAL
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR**2)
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
DIMENSION IPOW(9)
LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin
+ C ***** Added by Jiro Toyoda at 1994-05-25 *****
+ LOGICAL LIMSCF
+ C ***************************** at 1994-05-25 *****
CHARACTER*241 KEYWRD,LINE
CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1
DATA CHDOT,ZERO,NINE /'.','0','9'/
***************
*** 712,719 ****
1osmin,ts,lrjk,lorjk,rrscal,donr)
C This version forms geometry step by either pure NR, P-RFO or QA
C algorithm, under the condition that the steplength is less than dmax
! IMPLICIT REAL*8(A-H,O-Z)
! REAL*8 LAMDA,lamda0
INCLUDE 'SIZES'
logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr
DIMENSION EIGVAL(MAXPAR),FX(MAXPAR)
--- 721,728 ----
1osmin,ts,lrjk,lorjk,rrscal,donr)
C This version forms geometry step by either pure NR, P-RFO or QA
C algorithm, under the condition that the steplength is less than dmax
! IMPLICIT DOUBLE PRECISION(A-H,O-Z)
! DOUBLE PRECISION LAMDA,lamda0
INCLUDE 'SIZES'
logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr
DIMENSION EIGVAL(MAXPAR),FX(MAXPAR)
***************
*** 1009,1015 ****
C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE,
C ALREADY DONE AT THIS POINT)
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
--- 1018,1024 ----
C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE,
C ALREADY DONE AT THIS POINT)
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
***************
*** 1021,1028 ****
COMMON /NUMCAL/ NUMCAL
COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR)
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR)
! COMMON /SCRACH/ PVEC
COMMON /TIMDMP/ TLEFT, TDUMP
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
--- 1030,1037 ----
COMMON /NUMCAL/ NUMCAL
COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR)
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR**2)
! COMMON /SCRACH/ PVEC(MAXPAR**2)
COMMON /TIMDMP/ TLEFT, TDUMP
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
***************
*** 1271,1277 ****
C
END
SUBROUTINE PRJFC(F,xparam,nvar)
! IMPLICIT REAL*8(A-H,O-Z)
INCLUDE 'SIZES'
C
C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F).
--- 1280,1286 ----
C
END
SUBROUTINE PRJFC(F,xparam,nvar)
! IMPLICIT DOUBLE PRECISION(A-H,O-Z)
INCLUDE 'SIZES'
C
C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F).
***************
*** 1295,1300 ****
--- 1304,1311 ----
* P(MAXPAR,MAXPAR),COF(MAXPAR,MAXPAR)
DIMENSION TENS(3,3,3),ROT(3,3),SCR(3,3),ISCR(6),CMASS(3)
dimension coord(3,numatm),dx(maxpar),xparam(maxpar)
+ DIMENSION DETX(2)
+ EQUIVALENCE (DET,DETX(1))
PARAMETER (ZERO=0.0d+00, ONE=1.0d+00, EPS=1.0d-14,
* CUT5=1.0d-05, CUT8=1.0d-08)
C
***************
*** 1439,1445 ****
CALL DGEFA(ROT,3,3,ISCR,INFO)
IF(INFO.NE.0) STOP
DET=ZERO
! CALL DGEDI(ROT,3,3,ISCR,DET,SCR,1)
C
22 CONTINUE
c WRITE (6,702)
--- 1450,1456 ----
CALL DGEFA(ROT,3,3,ISCR,INFO)
IF(INFO.NE.0) STOP
DET=ZERO
! CALL DGEDI(ROT,3,3,ISCR,DETX,SCR,1)
C
22 CONTINUE
c WRITE (6,702)
***************
*** 1523,1529 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR)
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
--- 1534,1540 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR),
! *PMAT(MAXPAR**2)
COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR),
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
***************
*** 1570,1576 ****
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3)
! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR)
COMMON /GRADNT/ GRAD(MAXPAR),GNFINA
C
DATA ZERO/0.0D0/
--- 1581,1588 ----
$U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal,
$MODE,NSTEP,NEGREQ,IPRNT
CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3)
! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR), BMAT(MAXPAR,MAXPAR),
! . PMAT(MAXPAR**2)
COMMON /GRADNT/ GRAD(MAXPAR),GNFINA
C
DATA ZERO/0.0D0/
***************
*** 1760,1766 ****
C ***********************************************************************
SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB)
! IMPLICIT REAL*8(A-H,O-Z)
DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1)
C
C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX
--- 1772,1778 ----
C ***********************************************************************
SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB)
! IMPLICIT DOUBLE PRECISION(A-H,O-Z)
DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1)
C
C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX
***************
*** 1881,1887 ****
RETURN
END
SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO)
! IMPLICIT REAL*8(A-H,O-Z)
DIMENSION A(LDA,1),IPVT(1)
C
C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION.
--- 1893,1899 ----
RETURN
END
SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO)
! IMPLICIT DOUBLE PRECISION(A-H,O-Z)
DIMENSION A(LDA,1),IPVT(1)
C
C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION.
***************
*** 1980,1986 ****
C*MODULE BLAS1 *DECK DSCAL
SUBROUTINE DSCAL(N,DA,DX,INCX)
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
! DIMENSION DX(1)
C
C SCALES A VECTOR BY A CONSTANT.
C DX(I) = DA * DX(I)
--- 1992,1998 ----
C*MODULE BLAS1 *DECK DSCAL
SUBROUTINE DSCAL(N,DA,DX,INCX)
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
! DIMENSION DX(*)
C
C SCALES A VECTOR BY A CONSTANT.
C DX(I) = DA * DX(I)
***************
*** 2022,2028 ****
C*MODULE BLAS1 *DECK DSWAP
SUBROUTINE DSWAP (N,DX,INCX,DY,INCY)
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
! DIMENSION DX(1),DY(1)
C
C INTERCHANGES TWO VECTORS.
C DX(I) <==> DY(I)
--- 2034,2040 ----
C*MODULE BLAS1 *DECK DSWAP
SUBROUTINE DSWAP (N,DX,INCX,DY,INCY)
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
! DIMENSION DX(*),DY(*)
C
C INTERCHANGES TWO VECTORS.
C DX(I) <==> DY(I)
diff -cdN ../src.old//elements.dat ./elements.dat
*** ../src.old//elements.dat
--- ./elements.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,662 ----
+ 1SCF MINDO GRADIENTS PRECISE SYMMETRY
+ METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30
+ TAKEN FROM "CORRECT" PROGRAM
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096
+ C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386
+ H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096
+ H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096
+ H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS PRECISE SYMMETRY
+ METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87
+ (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176
+ C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704
+ H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176
+ H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176
+ H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS AM1 SYMMETRY
+ METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31
+ (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665
+ C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659
+ H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665
+ H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665
+ H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665
+
+ 2 1 3 4 5
+
+ PM3 PRECISE SYMMETRY 1SCF GRADIENTS
+ METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64
+ (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276
+ C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104
+ H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276
+ H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276
+ H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276
+
+ 2 1 3 4 5
+
+ GRADIENTS PRECISE 1SCF
+ Lithium Hydride HEAT OF FORMATION (MNDO)= 23.206 Kcal/mol
+
+ Li 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4382
+ H 1.3761355 1 0.000000 0 0.000000 0 1 0 0 -0.4382
+
+ 1SCF GRADIENTS PRECISE
+ BEO HEAT OF FORMATION (MNDO)= 38.582, I.P.=11.23
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4463
+ O 1.3354373 1 0.000000 0 0.000000 0 1 0 0 -0.4463
+
+ 1SCF GRADIENTS PRECISE PM3
+ BEO HEAT OF FORMATION (PM3)= 53.045, I.P.=10.17
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.6261
+ O 1.3039522 1 0.000000 0 0.000000 0 1 0 0 -0.6261
+
+ 1SCF GRADIENTS PRECISE SYMMETRY MINDO/3
+ BF3 HEAT OF FORMATION (MINDO/3) = -270.161, I.P.=12.35
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 1.3345
+ XX 1.3023343 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ F 1.3023343 0 90.000000 0 180.000000 0 1 2 3 -0.4448
+ F 1.3023343 0 90.000000 0 60.000000 0 1 2 3 -0.4448
+ F 1.3023343 0 90.000000 0 -60.000000 0 1 2 3 -0.4448
+
+ 2 1 4 5 6
+
+ 1SCF GRADIENTS PRECISE SYMMETRY
+ BF3 HEAT OF FORMATION (MNDO) = -260.976, I.P.=16.22
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5270
+ XX 1.3160242 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ F 1.3160242 0 90.000000 0 180.000000 0 1 2 3 -0.1757
+ F 1.3160242 0 90.000000 0 60.000000 0 1 2 3 -0.1757
+ F 1.3160242 0 90.000000 0 -60.000000 0 1 2 3 -0.1757
+
+ 2 1 4 5 6
+
+ AM1 1SCF GRADIENTS PRECISE SYMMETRY
+ BF3 HEAT OF FORMATION (AM1) = -272.147, I.P.=14.94
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4411
+ XX 1.3063979 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ F 1.3063979 0 90.000000 0 180.000000 0 1 2 3 -0.1470
+ F 1.3063979 0 90.000000 0 60.000000 0 1 2 3 -0.1470
+ F 1.3063979 0 90.000000 0 -60.000000 0 1 2 3 -0.1470
+
+ 2 1 4 5 6
+
+ 1SCF MINDO GRADIENTS PRECISE SYMMETRY
+ METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30
+ TAKEN FROM "CORRECT" PROGRAM
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096
+ C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386
+ H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096
+ H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096
+ H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS PRECISE SYMMETRY
+ METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87
+ (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176
+ C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704
+ H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176
+ H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176
+ H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS AM1 SYMMETRY
+ METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31
+ (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665
+ C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659
+ H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665
+ H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665
+ H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665
+
+ 2 1 3 4 5
+
+ PM3 PRECISE SYMMETRY 1SCF GRADIENTS
+ METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64
+ (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276
+ C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104
+ H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276
+ H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276
+ H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS SYMMETRY PRECISE MINDO/3
+ AMMONIA HEAT OF FORMATION (MINDO/3) = -9.135, I.P.=10.07
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1669
+ XX 1.0312340 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0312340 0 114.343228 1 180.000000 0 1 2 3 0.0556
+ H 1.0312340 0 114.343228 0 60.000000 0 1 2 3 0.0556
+ H 1.0312340 0 114.343228 0 -60.000000 0 1 2 3 0.0556
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ 1SCF GRADIENTS SYMMETRY PRECISE
+ AMMONIA HEAT OF FORMATION (MNDO) = -6.371, I.P.=11.19
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2268
+ XX 1.0073111 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0073111 0 113.414743 1 180.000000 0 1 2 3 0.0756
+ H 1.0073111 0 113.414743 0 60.000000 0 1 2 3 0.0756
+ H 1.0073111 0 113.414743 0 -60.000000 0 1 2 3 0.0756
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ 1SCF GRADIENTS AM1 SYMMETRY PRECISE
+ AMMONIA HEAT OF FORMATION (AM1) = -7.283, I.P.=10.42
+ (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985)
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.3957
+ XX 0.9978448 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 0.9978448 0 109.855124 1 180.000000 0 1 2 3 0.1319
+ H 0.9978448 0 109.855124 0 60.000000 0 1 2 3 0.1319
+ H 0.9978448 0 109.855124 0 -60.000000 0 1 2 3 0.1319
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ 1SCF GRADIENTS PM3 SYMMETRY PRECISE
+ AMMONIA HEAT OF FORMATION (PM3) = -3.066, I.P.=9.6956
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0065
+ XX 0.9994640 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 0.9994640 0 110.865210 1 180.000000 0 1 2 3 -0.0022
+ H 0.9994640 0 110.865210 0 60.000000 0 1 2 3 -0.0022
+ H 0.9994640 0 110.865210 0 -60.000000 0 1 2 3 -0.0022
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ GRADIENTS SYMMETRY PRECISE 1SCF MINDO3
+ CO2 HEAT OF FORMATION (MINDO/3) = -95.733, I.P.=12.74
+ TAKEN FROM "CORRECT" PROGRAM
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4758
+ C 1.1798152 1 0.000000 0 0.000000 0 1 0 0 0.9517
+ O 1.1798152 0 180.000000 0 180.000000 0 2 1 0 -0.4758
+
+ 2 1 3
+
+ 1SCF GRADIENTS SYMMETRY PRECISE
+ CARBON DIOXIDE HEAT OF FORMATION (MNDO)= -75.079, I.P.=12.79
+ (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.)
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2240
+ C 1.1862049 1 0.000000 0 0.000000 0 1 0 0 0.4480
+ O 1.1862049 0 180.000000 0 0.000000 0 2 1 0 -0.2240
+
+ 2 1 3
+
+ 1SCF GRADIENTS AM1 SYMMETRY PRECISE
+ CARBON DIOXIDE HEAT OF FORMATION (AM1) = -79.829, I.P.=13.21
+ (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985)
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2057
+ C 1.1893594 1 0.000000 0 0.000000 0 1 0 0 0.4114
+ O 1.1893594 0 180.000000 0 0.000000 0 2 1 0 -0.2057
+
+ 2 1 3
+
+ 1SCF GRADIENTS PM3 SYMMETRY PRECISE
+ CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.039, I.P.=12.735
+ TAKEN FROM 'CORRECT' PROGRAM [MOPAC 4.20])
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2588
+ C 1.1806109 1 0.000000 0 0.000000 0 1 0 0 0.5177
+ O 1.1806109 0 180.000000 0 180.000000 0 2 1 0 -0.2588
+
+ 2 1 3
+
+ GRADIENTS SYMMETRY MINDO/3 1SCF
+ CF4 HEAT OF FORMATION (MINDO/3) = -223.856, I.P.=13.49
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4330
+ C 1.3032006 1 0.000000 0 0.000000 0 1 0 0 1.7320
+ F 1.3032006 0 109.471000 0 0.000000 0 2 1 0 -0.4330
+ F 1.3032006 0 109.471000 0 -120.000000 0 2 1 3 -0.4330
+ F 1.3032006 0 109.471000 0 120.000000 0 2 1 3 -0.4330
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS SYMMETRY
+ CF4 HEAT OF FORMATION (MNDO) = -214.177, I.P.=16.81
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2039
+ C 1.3469465 1 0.000000 0 0.000000 0 1 0 0 0.8157
+ F 1.3469465 0 109.471000 0 0.000000 0 2 1 0 -0.2039
+ F 1.3469465 0 109.471000 0 -120.000000 0 2 1 3 -0.2039
+ F 1.3469465 0 109.471000 0 120.000000 0 2 1 3 -0.2039
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS SYMMETRY AM1
+ CF4 HEAT OF FORMATION (AM1) = -225.709, I.P. = 15.32
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1442
+ C 1.3575716 1 0.000000 0 0.000000 0 1 0 0 0.5767
+ F 1.3575716 0 109.471000 0 0.000000 0 2 1 0 -0.1442
+ F 1.3575716 0 109.471000 0 -120.000000 0 2 1 3 -0.1442
+ F 1.3575716 0 109.471000 0 120.000000 0 2 1 3 -0.1442
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ CF4 HEAT OF FORMATION (PM3) = -225.091, I.P.=16.79
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1148
+ C 1.3367553 1 0.000000 0 0.000000 0 1 0 0 0.4592
+ F 1.3367553 0 109.471000 0 0.000000 0 2 1 0 -0.1148
+ F 1.3367553 0 109.471000 0 -120.000000 0 2 1 3 -0.1148
+ F 1.3367553 0 109.471000 0 120.000000 0 2 1 3 -0.1148
+
+ 2 1 3 4 5
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ MgF2 HEAT OF FORMATION (PM3) = -160.680 I.P.=13.889
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0])
+ F 0.0000000 0 23.000000 0 0.000000 0 0 0 0 -0.3525
+ Mg 1.7623532 1 0.000000 0 0.000000 0 1 0 0 0.7051
+ F 1.7623532 0 110.177698 1 180.000000 0 2 1 0 -0.3525
+
+ 2 1 3
+
+ 1SCF GRADIENTS PRECISE
+ ALUMINUM FLUORIDE HEAT OF FORM'N (MNDO)= -83.560, I.P.=8.62
+ (DAVIS, ET.AL. J. COMP. CHEM. 4 443, 1981.)
+ Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4020
+ F 1.5602339 1 0.000000 0 0.000000 0 1 0 0 -0.4020
+
+ 1SCF GRADIENTS PRECISE AM1
+ ALUMINUM FLUORIDE HEAT OF FORM'N (AM1) = -77.868 I.P.=8.90
+ DEWAR AND HOLDER, ORGANOMETALLICS, 9, 508-511 (1990)
+ Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3295
+ F 1.5580834 1 0.000000 0 0.000000 0 1 0 0 -0.3295
+
+ 1SCF GRADIENTS PM3 PRECISE
+ ALUMINUM FLUORIDE HEAT OF FORM'N (PM3) = -50.129 I.P.=9.29
+ (TAKEN FROM MOPAC 4.20)
+ Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2164
+ F 1.6521053 1 0.000000 0 0.000000 0 1 0 0 -0.2164
+
+ GRADIENTS PRECISE MINDO/3 1SCF
+ SIH HEAT OF FORMATION (MINDO/3)= 82.879, I.P.=7.44
+ FROM "CORRECT" PROGRAM
+ Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1421
+ H 1.5053410 1 0.000000 0 0.000000 0 1 0 0 -0.1421
+
+ 1SCF GRADIENTS PRECISE
+ SIH HEAT OF FORMATION (MNDO)= 90.219, I.P.=5.97
+ ORGANOMETALLICS 5 375 (1986)
+ Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169
+ H 1.3743513 1 0.000000 0 0.000000 0 1 0 0 -0.4169
+
+ AM1 PRECISE 1SCF GRADIENTS
+ SiH HEAT OF FORMATION SHOULD BE 89.818 KCAL
+ (TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2794
+ Si 1.4536433 1 0.000000 0 0.000000 0 1 0 0 -0.7206
+
+ 1SCF GRADIENTS PM3 PRECISE
+ SIH HEAT OF FORMATION (PM3) = 94.571, I.P.=7.07
+ (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2514
+ H 1.5050665 1 0.000000 0 0.000000 0 1 0 0 -0.2514
+
+ GRADIENTS PRECISE SYMMETRY MINDO/3 1SCF
+ PF3 HEAT OF FORMATION (MINDO/3) = 2.522, I.P.=9.843
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0964
+ XX 1.4175870 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.4175870 0 62.357890 1 180.000000 0 1 2 3 0.0321
+ H 1.4175870 0 62.357890 0 60.000000 0 1 2 3 0.0321
+ H 1.4175870 0 62.357890 0 -60.000000 0 1 2 3 0.0321
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ GRADIENTS PRECISE SYMMETRY 1SCF
+ PH3 HEAT OF FORMATION (MNDO) = +3.936 I.P.=11.34
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2680
+ XX 1.3397630 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.3397630 0 59.171866 1 180.000000 0 1 2 3 -0.0893
+ H 1.3397630 0 59.171866 0 60.000000 0 1 2 3 -0.0893
+ H 1.3397630 0 59.171866 0 -60.000000 0 1 2 3 -0.0893
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ AM1 GRADIENTS PRECISE SYMMETRY 1SCF
+ AM1 HEAT OF FORMATION (AM1) = +10.196 I.P.=10.42
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0396
+ XX 1.3632745 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.3632745 0 59.450121 1 180.000000 0 1 2 3 0.0132
+ H 1.3632745 0 59.450121 0 60.000000 0 1 2 3 0.0132
+ H 1.3632745 0 59.450121 0 -60.000000 0 1 2 3 0.0132
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ GRADIENTS PM3 PRECISE SYMMETRY 1SCF
+ PH3 HEAT OF FORMATION (PM3) = +0.223 I.P.=8.674
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4898
+ XX 1.3238810 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.3238810 0 59.922627 1 180.000000 0 1 2 3 -0.1633
+ H 1.3238810 0 59.922627 0 60.000000 0 1 2 3 -0.1633
+ H 1.3238810 0 59.922627 0 -60.000000 0 1 2 3 -0.1633
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ GRADIENTS 1SCF MINDO SYMMETRY
+ H2S HEAT OF FORMATION (MINDO/3) = -2.584
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1383
+ S 1.3369590 1 0.000000 0 0.000000 0 1 0 0 -0.2767
+ H 1.3369590 0 99.619050 1 0.000000 0 2 1 0 0.1383
+
+ 2 1 3
+
+ GRADIENTS SYMMETRY 1SCF
+ H2S HEAT OF FORMATION (MNDO) = 3.831
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0338
+ S 1.2992680 1 0.000000 0 0.000000 0 1 0 0 0.0676
+ H 1.2992680 0 98.034913 1 0.000000 0 2 1 0 -0.0338
+
+ 2 1 3
+
+ 1SCF GRADIENTS SYMMETRY AM1
+ H2S HEAT OF FORMATION (AM1) = 1.206
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0483
+ S 1.3225899 1 0.000000 0 0.000000 0 1 0 0 -0.0967
+ H 1.3225899 0 95.503378 1 0.000000 0 2 1 0 0.0483
+
+ 2 1 3
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ H2S HEAT OF FORMATION (PM3) = -0.913 I.P.=9.628
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0161
+ S 1.2903390 1 0.000000 0 0.000000 0 1 0 0 0.0323
+ H 1.2903390 0 93.513427 1 0.000000 0 2 1 0 -0.0161
+
+ 2 1 3
+
+ 1SCF MINDO/3 GRADIENTS PRECISE
+ HCl HEAT OF FORMATION (MINDO/3)=-21.057, I.P.=12.11
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2248
+ Cl 1.2298671 1 0.000000 0 0.000000 0 1 0 0 -0.2248
+
+ 1SCF GRADIENTS PRECISE
+ HCl HEAT OF FORMATION (MNDO)=-15.259, I.P.=13.00
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1829
+ Cl 1.3481939 1 0.000000 0 0.000000 0 1 0 0 -0.1829
+
+ 1SCF GRADIENTS AM1 PRECISE
+ HCl HEAT OF FORMATION (AM1)= -24.608, I.P.= 12.33
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1681
+ Cl 1.2835617 1 0.000000 0 0.000000 0 1 0 0 -0.1681
+
+ 1SCF GRADIENTS PM3 PRECISE
+ HCl HEAT OF FORMATION (PM3) = -20.465, I.P.=11.06
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0970
+ Cl 1.2675466 1 0.000000 0 0.000000 0 1 0 0 -0.0970
+
+ 1SCF MNDO GRADIENTS PRECISE
+ Dimethylzinc HEAT OF FORMATION (MNDO) = 19.876, I.P.=10.542
+
+ Zn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3698
+ C 1.8839020 1 0.000000 0 0.000000 0 1 0 0 -0.1531
+ C 1.8839020 1 180.000000 1 0.000000 0 1 2 0 -0.1531
+ H 1.1105540 1 111.319038 1 0.000000 1 2 1 3 -0.0106
+ H 1.1105540 1 111.319038 1 120.000000 1 3 1 4 -0.0106
+ H 1.1105540 1 111.319038 1 120.000000 1 2 1 4 -0.0106
+ H 1.1105540 1 111.319038 1 -120.000000 1 2 1 4 -0.0106
+ H 1.1105540 1 111.319038 1 -120.000000 1 3 1 4 -0.0106
+ H 1.1105540 1 111.319038 1 0.000000 1 3 1 4 -0.0106
+
+ SYMMETRY 1SCF AM1 GRADIENTS PRECISE
+ Dimethylzinc HEAT OF FORMATION (AM1) = 19.842, I.P.=9.738
+
+ Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.5041
+ C 1.8991284 1 0.000000 0 0.000000 0 1 0 0 -0.5090
+ C 1.8991284 0 180.000000 0 0.000000 0 1 2 0 -0.5090
+ H 1.1144983 1 109.222291 1 0.000000 0 2 1 3 0.0857
+ H 1.1144983 0 109.222291 0 120.000000 0 3 1 4 0.0857
+ H 1.1144983 0 109.222291 0 120.000000 0 2 1 4 0.0857
+ H 1.1144983 0 109.222291 0 -120.000000 0 2 1 4 0.0857
+ H 1.1144983 0 109.222291 0 -120.000000 0 3 1 4 0.0857
+ H 1.1144983 0 109.222291 0 120.000000 0 3 1 8 0.0857
+
+ 2 1 3
+ 4 1 5 6 7 8 9
+ 4 2 5 6 7 8 9
+
+ PM3 1SCF GRADIENTS SYMMETRY
+ Zn(Me)2 HEAT OF FORMATION (PM3) = 8.208 I.P.=10.282
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0])
+ Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.2462
+ C 1.9374110 1 0.000000 0 0.000000 0 1 0 0 -0.3101
+ C 1.9374110 0 180.000000 0 180.000000 0 1 2 0 -0.3101
+ H 1.0952406 1 109.381903 1 -169.819541 1 2 1 3 0.0623
+ H 1.0952371 1 109.382653 1 -69.910708 1 3 1 4 0.0623
+ H 1.0952339 1 109.382574 1 120.001583 1 2 1 4 0.0623
+ H 1.0952386 1 109.378431 1 -119.997715 1 2 1 4 0.0623
+ H 1.0952380 1 109.379670 1 170.090429 1 3 1 4 0.0623
+ H 1.0952414 1 109.380883 1 -119.997445 1 3 1 8 0.0623
+
+ 2 1 3
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ GaCl3 HEAT OF FORMATION (PM3) = -79.665 I.P.=11.918
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0])
+ Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.3498
+ Ga 1.8938618 1 0.000000 0 0.000000 0 1 0 0 1.0494
+ Cl 1.8938618 0 119.999625 1 0.000000 0 2 1 0 -0.3498
+ Cl 1.8938618 0 119.999625 0 -179.999724 1 2 1 3 -0.3498
+
+ 2 1 3 4
+ 3 2 4
+
+ 1SCF GRADIENTS PRECISE
+ GERMANIUM FLUORIDE HEAT OF FORM'N (MNDO)=-16.389, I.P.=6.00
+
+ Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5274
+ F 1.7038791 1 0.000000 0 0.000000 0 1 0 0 -0.5274
+
+ 1SCF AM1 GRADIENTS PRECISE
+ GERMANIUM FLUORIDE HEAT OF FORM'N (AM1)= -19.735, I.P.=7.196
+
+ Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169
+ F 1.6567951 1 0.000000 0 0.000000 0 1 0 0 -0.4169
+
+ 1SCF PM3 GRADIENTS PRECISE
+ GERMANIUM FLUORIDE HEAT OF FORM'N (PM3)= -3.332, I.P.=10.856
+
+ Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2057
+ F 1.7110624 1 0.000000 0 0.000000 0 1 0 0 -0.2057
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ AsH3 HEAT OF FORMATION (PM3) = 12.682 I.P.=9.909
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ H 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.1230
+ As 1.5202769 1 0.000000 0 0.000000 0 1 0 0 0.3691
+ H 1.5202769 0 94.228408 1 0.000000 0 2 1 0 -0.1230
+ H 1.5202769 0 94.228408 0 94.565278 1 2 1 3 -0.1230
+
+ 2 1 3 4
+ 3 2 4
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ SeCl2 HEAT OF FORMATION (PM3) = -38.011 I.P.=9.548
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.0491
+ Se 2.1637888 1 0.000000 0 0.000000 0 1 0 0 0.0982
+ Cl 2.1637888 0 99.674382 1 0.000000 0 2 1 0 -0.0491
+
+ 2 1 3
+
+ 1SCF GRADIENTS PRECISE
+ HBr HEAT OF FORMATION (MNDO)=3.642, I.P. = 12.10
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1082
+ Br 1.4396202 1 0.000000 0 0.000000 0 1 0 0 -0.1082
+
+ 1SCF GRADIENTS AM1 PRECISE
+ HBr HEAT OF FORMATION (AM1)= -10.502, I.P.=11.46
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0871
+ Br 1.4210939 1 0.000000 0 0.000000 0 1 0 0 -0.0871
+
+ 1SCF GRADIENTS PM3 PRECISE
+ HBr HEAT OF FORMATION (PM3) = 5.312 I.P.=12.13
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20])
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1235
+ Br 1.4707126 1 0.000000 0 0.000000 0 1 0 0 -0.1235
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ CdCl2 HEAT OF FORMATION (PM3) =-48.586 I.P.=11.297
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.6788
+ Cd 2.2252540 1 0.000000 0 0.000000 0 1 0 0 1.3576
+ Cl 2.2252540 0 179.999507 1 0.000000 0 2 1 0 -0.6788
+
+ 2 1 3
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ InCl3 HEAT OF FORMATION (PM3) = -72.782 I.P.=10.836
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.0100
+ In 2.2812226 1 0.000000 0 0.000000 0 1 0 0 0.0301
+ Cl 2.2812226 0 120.000568 1 0.000000 0 2 1 0 -0.0100
+ Cl 2.2812226 0 120.000568 0 179.999620 1 2 1 3 -0.0100
+
+ 2 1 3 4
+ 3 2 4
+
+ 1SCF GRADIENTS PRECISE
+ SNF HEAT OF FORMATION (MNDO)= -20.423, I.P.= 7.06
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4676
+ F 1.8630613 1 0.000000 0 0.000000 0 1 0 0 -0.4676
+
+ 1SCF PM3 GRADIENTS PRECISE
+ SNF HEAT OF FORMATION (PM3)= -17.474, I.P.= 7.28
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3758
+ F 1.9277109 1 0.000000 0 0.000000 0 1 0 0 -0.3758
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ SbCl3 HEAT OF FORMATION (PM3) = -72.438 I.P.=11.006
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.2999
+ Sb 2.3202383 1 0.000000 0 0.000000 0 1 0 0 0.8998
+ Cl 2.3202383 0 97.025723 1 0.000000 0 2 1 0 -0.2999
+ Cl 2.3202383 0 97.025723 0 -98.004356 1 2 1 3 -0.2999
+
+ 2 1 3 4
+ 3 2 4
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ TeH2 HEAT OF FORMATION (PM3) = 23.766 I.P.=8.804
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ H 0.0000000 0 15.000000 0 0.000000 0 0 0 0 -0.0634
+ Te 1.6752840 1 0.000000 0 0.000000 0 1 0 0 0.1268
+ H 1.6752840 0 88.308549 1 180.000000 0 2 1 0 -0.0634
+
+ 2 1 3
+
+ 1SCF GRADIENTS PRECISE
+ ICL HEAT OF FORMATION (MNDO)= -6.700, I.P.=11.58
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2147
+ Cl 2.2623801 1 0.000000 0 0.000000 0 1 0 0 -0.2147
+
+ AM1 PRECISE GRADIENTS 1SCF
+ ICL HEAT OF FORMATION (AM1) = -4.600, I.P.=11.08
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1738
+ Cl 2.2184513 1 0.000000 0 0.000000 0 1 0 0 -0.1738
+
+ PM3 PRECISE 1SCF GRADIENTS
+ ICL HEAT OF FORMATION (PM3) = 10.779, I.P.=9.74
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 5.00])
+ I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0116
+ Cl 2.1916378 1 0.000000 0 0.000000 0 1 0 0 -0.0116
+
+ 1SCF GRADIENTS
+ HgCl2 HEAT OF FORMATION (MND0)= -36.932 I.P.=12.599
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3154
+ Hg 2.2674477 1 0.000000 0 0.000000 0 1 0 0 0.6307
+ Cl 2.2674477 1 179.998898 1 180.000000 0 2 1 0 -0.3154
+
+ 1SCF GRADIENTS AM1
+ HgCl2 HEAT OF FORMATION (AM1)= -44.833 I.P.=11.929
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3226
+ Hg 2.2388527 1 0.000000 0 0.000000 0 1 0 0 0.6452
+ Cl 2.2388527 1 179.997918 1 180.000000 0 2 1 0 -0.3226
+
+ 1SCF GRADIENTS PM3
+ HgCl2 HEAT OF FORMATION (PM3) = -32.655 I.P.=10.775
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3439
+ Hg 2.2446750 1 0.000000 0 0.000000 0 1 0 0 0.6878
+ Cl 2.2446761 1 179.990824 1 0.000000 0 2 1 0 -0.3439
+
+ PRECISE 1SCF GRADIENTS
+ PBF HEAT OF FORMATION (MNDO)= -22.575, I.P.= 7.45
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4818
+ F 1.9952996 1 0.000000 0 0.000000 0 1 0 0 -0.4818
+
+ PRECISE PM3 1SCF GRADIENTS
+ PBF HEAT OF FORMATION (PM3)= -20.958, I.P.= 7.36
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM)
+ Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3959
+ F 2.0276037 1 0.000000 0 0.000000 0 1 0 0 -0.3959
+
+ 1SCF GRADIENTS PM3 SYMMETRY
+ BiCl3 HEAT OF FORMATION (PM3) =-42.615 I.P.=10.551
+ (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00])
+ Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3177
+ Bi 2.4194239 1 0.000000 0 0.000000 0 1 0 0 0.9530
+ Cl 2.4194239 0 99.935484 1 0.000000 0 2 1 0 -0.3177
+ Cl 2.4194239 0 99.935484 0 -102.035208 1 2 1 3 -0.3177
+
+ 2 1 3 4
+ 3 2 4
diff -cdN ../src.old//esp.f.orig ./esp.f.orig
*** ../src.old//esp.f.orig Tue Jan 26 01:11:52 1993
--- ./esp.f.orig
***************
*** 1,1912 ****
- SUBROUTINE ESP
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- C***********************************************************************
- C
- C THIS IS A DRIVER ROUTINE FOR ELECTROSTATIC POTENTIAL GENERATION
- C WRITTEN BY K.M.MERZ FEB. 1989 AT UCSF
- C
- C***********************************************************************
- COMMON /KEYWRD/ KEYWRD
- CHARACTER*241 KEYWRD
- C
- C SET STANDARD PARAMETERS FOR THE SURFACE GENERATION
- C
- IF(INDEX(KEYWRD,'SCALE=') .NE. 0)THEN
- SCALE = READA(KEYWRD,INDEX(KEYWRD,'SCALE='))
- ELSE
- SCALE = 1.4D0
- ENDIF
- C
- IF(INDEX(KEYWRD,'DEN=') .NE. 0)THEN
- DEN = READA(KEYWRD,INDEX(KEYWRD,'DEN='))
- ELSE
- DEN = 1.0D0
- ENDIF
- C
- IF(INDEX(KEYWRD,'SCINCR=') .NE. 0)THEN
- SCINCR = READA(KEYWRD,INDEX(KEYWRD,'SCINCR='))
- ELSE
- SCINCR = 0.20D0
- ENDIF
- C
- IF(INDEX(KEYWRD,'NSURF=') .NE. 0)THEN
- N = READA(KEYWRD,INDEX(KEYWRD,'NSURF='))
- ELSE
- N = 4
- ENDIF
- C
- TIME1=SECOND()
- C
- C NOW CALCULATE THE SURFACE POINTS
- C
- IF(INDEX(KEYWRD,'WILLIAMS') .NE. 0) THEN
- CALL PDGRID
- ELSE
- DO 10 I = 1,N
- CALL SURFAC(SCALE,DEN,I)
- SCALE = SCALE + SCINCR
- 10 CONTINUE
- ENDIF
- C
- C NEXT CALCULATE THE ESP AT THE POINTS CALCULATED BY SURFAC
- C
- CALL POTCAL
- C
- C END OF CALCULATION
- C
- TIME1=SECOND()-TIME1
- WRITE(6,20) 'TIME TO CALCULATE ESP:',TIME1,' SECONDS'
- 20 FORMAT(/9X,A,F8.2,A)
- RETURN
- END
- SUBROUTINE PDGRID
- C
- C ROUTINE TO CALCULATE WILLIAMS SURFACE
- C
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- DIMENSION IZ(100),XYZ(3,100),VDERW(53),DIST(100)
- DIMENSION XMIN(3),XMAX(3),COORD(3,NUMATM)
- COMMON /GEOM/ GEO(3,NUMATM)
- COMMON /GEOKST/ NATOMS,LABELS(NUMATM), NABC(3*NUMATM)
- C
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- C
- DATA VDERW/53*0.0D0/
- VDERW(1)=2.4D0
- VDERW(5)=3.0D0
- VDERW(6)=2.9D0
- VDERW(7)=2.7D0
- VDERW(8)=2.6D0
- VDERW(9)=2.55D0
- VDERW(15)=3.1D0
- VDERW(16)=3.05D0
- VDERW(17)=3.0D0
- VDERW(35)=3.15D0
- VDERW(53)=3.35D0
- SHELL=1.2D0
- NESP=0
- GRID=0.8D0
- CLOSER=0.D0
- C CHECK IF VDERW IS DEFINED FOR ALL ATOMS
- C
- C CONVERT INTERNAL TO CARTESIAN COORDINATES
- C
- CALL GMETRY(GEO,COORD)
- C
- C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99)
- C
- ICNTR = 0
- DO 20 I=1,NATOMS
- DO 10 J=1,3
- 10 CO(J,I) = COORD(J,I)
- IF(LABELS(I) .EQ. 99) GOTO 20
- ICNTR = ICNTR + 1
- IAN(ICNTR) = LABELS(I)
- 20 CONTINUE
- NATOM=ICNTR
- C
- DO 30 I=1,NATOM
- J=IAN(I)
- IF (VDERW(J).EQ.0.0D0) GO TO 40
- 30 CONTINUE
- GO TO 50
- 40 CONTINUE
- WRITE(6,*) 'VAN DER WAALS'' RADIUS NOT DEFINED FOR ATOM',I
- WRITE(6,*) 'IN WILLIAMS SURFACE ROUTINE PDGRID!'
- STOP
- C NOW CREATE LIMITS FOR A BOX
- 50 DO 100 IX = 1,3
- XMIN(IX)= 100000.0D0
- XMAX(IX)=-100000.0D0
- DO 90 IA = 1,NATOM
- IF (CO(IX,IA)-XMIN(IX))60,70,70
- 60 XMIN(IX)=CO(IX,IA)
- 70 IF (CO(IX,IA)-XMAX(IX))90,90,80
- 80 XMAX(IX)=CO(IX,IA)
- 90 CONTINUE
- 100 CONTINUE
- C ADD (OR SUBTRACT) THE MAXIMUM VDERW PLUS SHELL
- VDMAX=0.0D0
- DO 110 I=1,53
- IF (VDERW(I).GT.VDMAX) VDMAX=VDERW(I)
- 110 CONTINUE
- DO 120 I=1,3
- XMIN(I)=XMIN(I)-VDMAX-SHELL
- 120 XMAX(I)=XMAX(I)+VDMAX+SHELL
- C STEP GRID BACK FROM ZERO TO FIND STARTING POINTS
- XSTART=0.0D0
- 130 XSTART=XSTART-GRID
- IF (XSTART.GT.XMIN(1)) GO TO 130
- YSTART=0.0D0
- 140 YSTART=YSTART-GRID
- IF (YSTART.GT.XMIN(2)) GO TO 140
- ZSTART=0.0D0
- 150 ZSTART=ZSTART-GRID
- IF (ZSTART.GT.XMIN(3)) GO TO 150
- NPNT=0
- ZGRID=ZSTART
- 160 YGRID=YSTART
- 170 XGRID=XSTART
- 180 DO 190 L=1,NATOM
- JZ=IAN(L)
- DIST(L)=SQRT((CO(1,L)-XGRID)**2+(CO(2,L)-YGRID)**2+
- 1 (CO(3,L)-ZGRID)**2)
- C REJECT GRID POINT IF ANY ATOM IS TOO CLOSE
- IF(DIST(L).LT.(VDERW(JZ)-CLOSER)) GO TO 220
- 190 CONTINUE
- C BUT AT LEAST ONE ATOM MUST BE CLOSE ENOUGH
- DO 200 L=1,NATOM
- JZ=IAN(L)
- IF(DIST(L).GT.(VDERW(JZ)+SHELL)) GO TO 200
- GO TO 210
- 200 CONTINUE
- GO TO 220
- 210 NPNT=NPNT+1
- NESP=NESP+1
- POTPT(1,NESP)=XGRID
- POTPT(2,NESP)=YGRID
- POTPT(3,NESP)=ZGRID
- 220 XGRID=XGRID+GRID
- IF (XGRID.LE.XMAX(1)) GO TO 180
- YGRID=YGRID+GRID
- IF (YGRID.LE.XMAX(2)) GO TO 170
- ZGRID=ZGRID+GRID
- IF (ZGRID.LE.XMAX(3)) GO TO 160
- RETURN
- END
- C***********************************************************************
- SUBROUTINE SURFAC(SCALE,DENS,IPT)
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- C***********************************************************************
- C
- C THIS SUBROUTINE CALCULATES THE MOLECULAR SURFACE OF A MOLECULE
- C GIVEN THE COORDINATES OF ITS ATOMS. VAN DER WAALS' RADII FOR
- C THE ATOMS AND THE PROBE RADIUS MUST ALSO BE SPECIFIED.
- C
- C ON INPUT SCALE = INITIAL VAN DER WAALS' SCALE FACTOR
- C DENS = DENSITY OF POINTS PER UNIT AREA
- C
- C THIS SUBROUTINE WAS LIFTED FROM MICHAEL CONNOLLY'S SURFACE
- C PROGRAM FOR UCSF GRAPHICS SYSTEM BY U.CHANDRA SINGH AND
- C P.A.KOLLMAN AND MODIFIED FOR USE IN QUEST. K.M.MERZ
- C ADAPTED AND CLEANED UP THIS PROGRAM FOR USE IN AMPAC/MOPAC
- C IN FEB. 1989 AT UCSF.
- C
- C***********************************************************************
- COMMON /GEOM/ GEO(3,NUMATM)
- COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
- 1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
- COMMON /KEYWRD/ KEYWRD
- C
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP),
- 1IAS(MESP)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- C
- CHARACTER*241 KEYWRD
- C
- C CARTESIAN COORDINATE AND ATOM LABELS
- C
- DIMENSION COORD(3,NUMATM),VANDER(100)
- DIMENSION CON(3,1000),ROT(3,3)
- C
- C NEIGHBOR ARRAYS
- C
- C THIS SAME DIMENSION FOR THE MAXIMUM NUMBER OF NEIGHBORS
- C IS USED TO DIMENSION ARRAYS IN THE LOGICAL FUNCTION COLLID
- C
- DIMENSION INBR(200),CNBR(3,200),RNBR(200)
- LOGICAL SNBR(200),MNBR(200)
- C
- C ARRAYS FOR ALL ATOMS
- C
- C IATOM, JATOM AND KATOM COORDINATES
- C
- DIMENSION CI(3), IELDAT(56), TEMP0(3)
- C
- C GEOMETRIC CONSTRUCTION VECTORS
- C
- DIMENSION CW(3,2)
- C
- C LOGICAL VARIABLES
- C
- LOGICAL SI
- C
- C LOGICAL FUNCTIONS
- C
- LOGICAL COLLID
- C
- C DATA FOR VANDER VALL RADII
- C
- CHARACTER MARKER*3, MARKSS*3, MYNAM*3, IELDAT*4, NAMATM*4
- DATA VANDER/1.20D0,1.20D0,1.37D0,1.45D0,1.45D0,1.50D0,1.50D0,
- 1 1.40D0,1.35D0,1.30D0,1.57D0,1.36D0,1.24D0,1.17D0,
- 2 1.80D0,1.75D0,1.70D0,17*0.0D0,2.3D0,65*0.0D0/
- DATA MARKER/'A '/,MARKSS/'SS0'/,MYNAM/'UC '/
- C
- DATA IELDAT/' BQ',' H ',' HE',' LI',' BE',' B ',
- 1 ' C ',' N ',' O ',' F ',' NE',' NA',
- 2 ' MG',' AL',' SI',' P ',' S ',' CL',
- 3 ' AR',' K ',' CA',' SC',' TI',' V ',
- 4 ' CR',' MN',' FE',' CO',' NI',' CU',
- 5 ' ZN',' GA',' GE',' AS',' SE',' BR',
- 6 ' KR',' RB',' SR',' Y',' ZR',' NB',
- 7 ' MO',' TC',' RU',' RH',' PD',' AG',
- 8 ' CD',' IN',' SN',' SB',' TE',' I',
- 9 ' X',' CS'/
- PI=4.D0*ATAN(1.D0)
- C INSERT VAN DER WAAL RADII FOR ZINC
- VANDER(30)=1.00D0
- C
- C CONVERT INTERNAL TO CARTESIAN COORDINATES
- C
- CALL GMETRY(GEO,COORD)
- C
- C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99)
- C
- ICNTR = 0
- DO 20 I=1,NATOMS
- DO 10 J=1,3
- 10 CO(J,I) = COORD(J,I)
- IF(LABELS(I) .EQ. 99) GOTO 20
- ICNTR = ICNTR + 1
- IAN(ICNTR) = LABELS(I)
- 20 CONTINUE
- C
- C ONLY VAN DER WAALS' TYPE SURFACE IS GENERATED
- C
- IOP = 1
- RW =0.0D0
- NATOM = ICNTR
- DEN = DENS
- DO 30 I=1,NATOM
- IPOINT = IAN(I)
- RAD(I) = VANDER(IPOINT)*SCALE
- IF (RAD(I) .LT. 0.01D0) THEN
- WRITE(6,'(T2,''VAN DER WAALS'''' RADIUS FOR ATOM '',I3,
- 1 '' IS ZERO, SUPPLY A VALUE IN SUBROUTINE SURFAC)''
- 2 )')
- ENDIF
- IAS(I) = 2
- 30 CONTINUE
- C
- C BIG LOOP FOR EACH ATOM
- C
- DO 110 IATOM = 1, NATOM
- IF (IAS(IATOM) .EQ. 0) GO TO 110
- C
- C TRANSFER VALUES FROM LARGE ARRAYS TO IATOM VARIABLES
- C
- NAMATM =IELDAT(IAN(IATOM)+1)
- RI = RAD(IATOM)
- SI = IAS(IATOM) .EQ. 2
- DO 40 K = 1,3
- CI(K) = CO(K,IATOM)
- 40 CONTINUE
- C
- C GATHER THE NEIGHBORING ATOMS OF IATOM
- C
- NNBR = 0
- DO 60 JATOM = 1, NATOM
- IF (IATOM .EQ. JATOM .OR. IAS(JATOM) .EQ. 0) GO TO 60
- D2 = DIST2(CI,CO(1,JATOM))
- IF (D2 .GE. (2*RW+RI+RAD(JATOM)) ** 2) GO TO 60
- C
- C WE HAVE A NEW NEIGHBOR
- C TRANSFER ATOM COORDINATES, RADIUS AND SURFACE REQUEST NUMBER
- C
- NNBR = NNBR + 1
- IF (NNBR .GT. 200)THEN
- WRITE (6,'(''ERROR'',2X,''TOO MANY NEIGHBORS:'',I5)')NNBR
- STOP
- ENDIF
- INBR(NNBR) = JATOM
- DO 50 K = 1,3
- CNBR(K,NNBR) = CO(K,JATOM)
- 50 CONTINUE
- RNBR(NNBR) = RAD(JATOM)
- SNBR(NNBR) = IAS(JATOM) .EQ. 2
- 60 CONTINUE
- C
- C CONTACT SURFACE
- C
- IF (.NOT. SI) GO TO 110
- NCON = (4 * PI * RI ** 2) * DEN
- IF (NCON .GT. 1000) NCON = 1000
- C
- C THIS CALL MAY DECREASE NCON SOMEWHAT
- C
- IF ( NCON .EQ. 0) THEN
- WRITE(6,'(T2,''VECTOR LENGTH OF ZERO IN SURFAC'')')
- STOP
- ENDIF
- CALL GENUN(CON,NCON)
- AREA = (4 * PI * RI ** 2) / NCON
- C
- C CONTACT PROBE PLACEMENT LOOP
- C
- DO 100 I = 1,NCON
- DO 70 K = 1,3
- CW(K,1) = CI(K) + (RI + RW) * CON(K,I)
- 70 CONTINUE
- C
- C CHECK FOR COLLISION WITH NEIGHBORING ATOMS
- C
- IF (COLLID(CW(1,1),RW,CNBR,RNBR,MNBR,NNBR,1,
- 1 JNBR,KNBR)) GO TO 100
- DO 80 KK=1,3
- TEMP0(KK) =CI(KK)+RI*CON(KK,I)
- 80 CONTINUE
- C
- C STORE POINT IN POTPT AND INCREMENT NESP
- C
- NESP = NESP + 1
- IF (NESP .GT. MESP) THEN
- WRITE(6,90)
- 90 FORMAT(/'ERROR - TO MANY POINTS GENERATED IN SURFAC')
- WRITE(6,'('' REDUCE NSURF, SCALE, DEN, OR SCINCR'')')
- STOP
- ENDIF
- POTPT(1,NESP) = TEMP0(1)
- POTPT(2,NESP) = TEMP0(2)
- POTPT(3,NESP) = TEMP0(3)
- 100 CONTINUE
- 110 CONTINUE
- RETURN
- END
- C****************************************************************
- FUNCTION DIST2(A,B)
- C
- C DETERMINE DISTANCES BETWEEN NEIGHBORING ATOMS
- C
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- DIMENSION A(3)
- DIMENSION B(3)
- DIST2 = (A(1)-B(1))**2 + (A(2)-B(2))**2 + (A(3)-B(3))**2
- RETURN
- END
- C****************************************************************
- LOGICAL FUNCTION COLLID(CW,RW,CNBR,RNBR,MNBR,NNBR,ISHAPE,
- 1JNBR,KNBR)
- C****************************************************************
- C
- C COLLISION CHECK OF PROBE WITH NEIGHBORING ATOMS
- C USED BY SURFAC ONLY.
- C
- C****************************************************************
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- DIMENSION CW(3)
- DIMENSION CNBR(3,200)
- DIMENSION RNBR(200)
- LOGICAL MNBR(200)
- IF (NNBR .LE. 0) GO TO 20
- C
- C CHECK WHETHER PROBE IS TOO CLOSE TO ANY NEIGHBOR
- C
- DO 10 I = 1, NNBR
- IF (ISHAPE .GT. 1 .AND. I .EQ. JNBR) GO TO 10
- IF (ISHAPE .EQ. 3 .AND. (I .EQ. KNBR .OR. .NOT. MNBR(I)))
- 1 GO TO 10
- SUMRAD = RW + RNBR(I)
- VECT1 = DABS(CW(1) - CNBR(1,I))
- IF (VECT1 .GE. SUMRAD) GO TO 10
- VECT2 = DABS(CW(2) - CNBR(2,I))
- IF (VECT2 .GE. SUMRAD) GO TO 10
- VECT3 = DABS(CW(3) - CNBR(3,I))
- IF (VECT3 .GE. SUMRAD) GO TO 10
- SR2 = SUMRAD ** 2
- DD2 = VECT1 ** 2 + VECT2 ** 2 + VECT3 ** 2
- IF (DD2 .LT. SR2) GO TO 30
- 10 CONTINUE
- 20 CONTINUE
- COLLID = .FALSE.
- GO TO 40
- 30 CONTINUE
- COLLID = .TRUE.
- 40 CONTINUE
- RETURN
- END
- C****************************************************************
- SUBROUTINE GENUN(U,N)
- C****************************************************************
- C
- C GENERATE UNIT VECTORS OVER SPHERE. USED BY SURFAC ONLY.
- C
- C****************************************************************
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- DIMENSION U(3,N)
- PI=4.D0*ATAN(1.D0)
- NEQUAT = SQRT(N * PI)
- NVERT = NEQUAT/2
- NU = 0
- DO 20 I = 1,NVERT+1
- FI = (PI * (I-1)) / NVERT
- Z = COS(FI)
- XY = SIN(FI)
- NHOR = NEQUAT * XY
- IF (NHOR .LT. 1) NHOR = 1
- DO 10 J = 1,NHOR
- FJ = (2.D0 * PI * (J-1)) / NHOR
- X = DCOS(FJ) * XY
- Y = DSIN(FJ) * XY
- IF (NU .GE. N) GO TO 30
- NU = NU + 1
- U(1,NU) = X
- U(2,NU) = Y
- U(3,NU) = Z
- 10 CONTINUE
- 20 CONTINUE
- 30 CONTINUE
- N = NU
- RETURN
- END
- C***********************************************************************
- SUBROUTINE POTCAL
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- C***********************************************************************
- C
- C THIS SUBROUTINE CALCULATES THE TOTAL ELECTROSTATIC POTENTIAL
- C THE NUCLEAR CONTRIBUTION IS EVALUATED BY NUCPOT
- C THE ELECTRONIC CONTRIBUTION IS EVALUATED BY ELESP
- C ESPFIT FITS THE QUANTUM POTENTIAL TO A CLASSICAL POINT CHARGE
- C MODEL.
- C THIS SUBROUTINE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ IN FEB.
- C 1989 AT UCSF
- C
- C***********************************************************************
- COMMON /KEYWRD/ KEYWRD
- COMMON /CORE/ TORE(107)
- COMMON /ELEMTS/ ELEMNT(107)
- COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP)
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /DIPSTO/ UX,UY,UZ,CH(NUMATM)
- COMMON /ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM),
- 1Q(NUMATM+4),QSC(NUMATM+4),CF, ESPFD(MAXORB**2-NUMATM-5)
- CHARACTER*241 KEYWRD
- CHARACTER *2 ELEMNT
- LOGICAL DEBUG,WRTESP,CEQUIV(NUMATM,NUMATM)
- C
- C DEBUG PRINTING - RESULTS IN COPIOUS OUTPUT
- C
- DEBUG = (INDEX(KEYWRD,'DEBUG') .NE. 0)
- C
- C
- CALL ELESP
- BOHR = 0.529167D00
- C
- C NOW FIT THE ELECTROSTATIC POTENTIAL
- C
- WRITE(6,'(//12X,''ELECTROSTATIC POTENTIAL CHARGES'',/)')
- IZ=0
- IF(INDEX(KEYWRD,'CHARGE=') .NE. 0) IZ=READA(KEYWRD,INDEX(KEYWRD,
- 1'CHARGE='))
- C
- C DIPOLAR CONSTRAINTS IF DESIRED
- C
- IF(INDEX(KEYWRD,'DIPOLE') .NE. 0) THEN
- IDIP = 1
- IF(IZ .NE. 0)THEN
- IDIP = 0
- WRITE(6,'(/12X,'' DIPOLE CONSTRAINTS NOT USED'')')
- WRITE(6,'(12X,'' CHARGED MOLECULE'',/)')
- ENDIF
- ELSE
- IDIP = 0
- ENDIF
- IF (IDIP .EQ. 1) THEN
- WRITE(6,'(/12X,''DIPOLE CONSTRAINTS WILL BE USED'',/)')
- ENDIF
- C
- C GET X,Y,Z DIPOLE COMPONENTS IF DESIRED
- C
- IF(INDEX(KEYWRD,'DIPX=') .NE. 0) THEN
- DX = READA(KEYWRD,INDEX(KEYWRD,'DIPX='))
- ELSE
- DX = UX
- ENDIF
- IF(INDEX(KEYWRD,'DIPY=') .NE. 0) THEN
- DY = READA(KEYWRD,INDEX(KEYWRD,'DIPY='))
- ELSE
- DY = UY
- ENDIF
- IF(INDEX(KEYWRD,'DIPZ=') .NE. 0) THEN
- DZ = READA(KEYWRD,INDEX(KEYWRD,'DIPZ='))
- ELSE
- DZ = UZ
- ENDIF
- CALL ESPFIT(IDIP,NATOM,NESP,IZ,ESP,POTPT,CO,DX,DY,DZ,RMS,RRMS)
- C
- C WRITE OUT OUR RESULTS TO CHANNEL 6
- C THE CHARGES ARE SCALED TO REPRODUCE 6-31G* CHARGES FOR MNDO ONLY
- C AM1 AND MINDO/3 CHARGES ARE NOT SCALED DUE TO THE LOW COORELATION
- C COEFFICIENT. SEE BESLER,MERZ,KOLLMAN IN J. COMPUT. CHEM.
- C (IN PRESS)
- C
- IF((INDEX(KEYWRD,'AM1') .NE. 0) .OR.
- 1(INDEX(KEYWRD,'MINDO') .NE. 0) .OR.
- 2(INDEX(KEYWRD,'PM3') .NE. 0))THEN
- WRITE(6,'(15X,''ATOM NO. TYPE CHARGE'')')
- DO 10 I=1,NATOM
- WRITE(6,'(17X,I2,9X,A2,1X,F10.4)')I,ELEMNT(IAN(I)),Q(I)
- 10 CONTINUE
- ELSE
- C
- C MNDO CALCULATION-SCALE THE CHARGES. TEST FOR SLOPE KEYWORD
- C
- IF(INDEX(KEYWRD,'SLOPE=') .NE. 0) THEN
- SLOPE = READA(KEYWRD,INDEX(KEYWRD,'SLOPE='))
- ELSE
- SLOPE = 1.422D0
- ENDIF
- DO 20 I=1,NATOM
- QSC(I) = SLOPE*Q(I)
- 20 CONTINUE
- WRITE(6,'(7X,''ATOM NO. TYPE CHARGE SCALED CHARGE'')')
- DO 30 I=1,NATOM
- WRITE(6,'(9X,I2,9X,A2,1X,F10.4,2X,F10.4)')I,ELEMNT(IAN(I
- 1)), Q(I),QSC(I)
- 30 CONTINUE
- ENDIF
- WRITE(6,'(/12X,A,4X,I6)') 'THE NUMBER OF POINTS IS:',NESP
- WRITE(6,'(12X,A,4X,F9.4)') 'THE RMS DEVIATION IS:',RMS
- WRITE(6,'(12X,A,3X,F9.4)') 'THE RRMS DEVIATION IS:',RRMS
- C
- C CALCULATE DIPOLE MOMENT IF NEUTRAL MOLECULE
- C
- IF (IZ .NE. 0) THEN
- GO TO 60
- ELSE
- WRITE(6,40)
- 40 FORMAT (//5X,'DIPOLE MOMENT EVALUATED FROM '
- 1,'THE POINT CHARGES',/)
- DO 50 I=1,NATOM
- DIPX=DIPX+CO(1,I)*Q(I)/BOHR
- DIPY=DIPY+CO(2,I)*Q(I)/BOHR
- DIPZ=DIPZ+CO(3,I)*Q(I)/BOHR
- 50 CONTINUE
- DIP=SQRT(DIPX**2+DIPY**2+DIPZ**2)
- WRITE(6,'(12X,'' X Y Z TOTAL'')')
- WRITE(6,'(8X,4F9.4)')DIPX*CF,DIPY*CF,DIPZ*CF,DIP*CF
- ENDIF
- 60 CONTINUE
- C DETERMINE WHICH CHARGES SHOULD BE EQUIVALENT BY SYMMETRY AND
- C AVERAGE THEM IF DESIRED
- IF(INDEX(KEYWRD,'SYMAVG') .NE. 0) THEN
- DO 70 I=1,NATOM
- DO 70 J=1,NATOM
- CEQUIV(I,J)=.FALSE.
- IF(ABS(ABS(CH(I))-ABS(CH(J))) .LT. 1.D-5) CEQUIV(I,J)=.T
- 1RUE.
- 70 CONTINUE
- DO 90 I=1,NATOM
- IEQ=0
- QSC(I)=0.D0
- DO 80 J=1,NATOM
- IF(CEQUIV(I,J)) THEN
- QSC(I)=QSC(I)+ABS(Q(J))
- IEQ=IEQ+1
- ENDIF
- 80 CONTINUE
- CH(I)=Q(I)/ABS(Q(I))*QSC(I)/IEQ
- 90 CONTINUE
- WRITE(6,*) ' '
- WRITE(6,*)' ELECTROSTATIC POTENTIAL CHARGES AVERAGED FOR'
- WRITE(6,*)' SYMMETRY EQUIVALENT ATOMS'
- WRITE(6,*) ' '
- IF((INDEX(KEYWRD,'AM1') .NE. 0) .OR.
- 1(INDEX(KEYWRD,'MINDO') .NE. 0) .OR.
- 2(INDEX(KEYWRD,'PM3') .NE. 0))THEN
- WRITE(6,'(7X,''ATOM NO. TYPE CHARGE'')')
- DO 100 I=1,NATOM
- WRITE(6,'(9X,I2,9X,A2,1X,F10.4)')I,ELEMNT(IAN(I)),
- 1 CH(I)
- 100 CONTINUE
- ELSE
- WRITE(6,'(7X,''ATOM NO. TYPE CHARGE SCALED CHARGE'')
- 1')
- DO 110 I=1,NATOM
- WRITE(6,'(9X,I2,9X,A2,1X,F10.4,2X,F10.4)')I,ELEMNT(IA
- 1N(I)), CH(I),CH(I)*SLOPE
- 110 CONTINUE
- ENDIF
- ENDIF
- RETURN
- END
- SUBROUTINE ELESP
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- C***********************************************************************
- C ELESP LOADS THE STO-6G BASIS SET ONTO THE ATOMS, PERFOMS THE
- C DEORTHOGONALIZATION OF THE COEFFICIENTS AND EVALUATES THE
- C ELECTRONIC CONTRIBUTION TO THE ESP. IT WAS WRITTEN BY B.H.BESLER
- C AND K.M.MERZ IN FEB. 1989 AT UCSF.
- C
- C***********************************************************************
- CHARACTER*241 KEYWRD
- DOUBLE PRECISION NORM,OVL
- LOGICAL CALLED,POTWRT,RST,STO3G
- INCLUDE 'SIZES'
- COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM),
- 1Q(NUMATM+4),CESPM(MAXORB,MAXORB)
- COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP)
- COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
- COMMON /VECTOR/ C(MORB2*2+MAXORB*2)
- COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
- 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
- 2 NCLOSE,NOPEN,NDUMY,FRACT
- COMMON /KEYWRD/ KEYWRD
- COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
- 1 EX(MAXPR),ESPI(MAXORB,MAXORB),
- 2 FV(0:8,821),FAC(0:7),
- 3 DEX(-1:96),TF(0:2),TEMP(MAXPR),ITEMP(MAXPR),
- 4 OVL(MAXORB,MAXORB),FC(MAXPR*6)
- 6 /CORE / TORE(107)
- 7 /EXPONT/ ZS(107),ZP(107),ZD(107)
- *
- * END OF MINDO/3 COMMON BLOCKS
- *
- COMMON /INDX/ INDC(MAXORB)
- DIMENSION CESPM2(MAXORB,MAXORB),SLA(10)
- DIMENSION CESPML(MAXORB*MAXORB),CESP(MAXORB*MAXORB)
- DATA BOHR/0.529167D0/
- PI=4.D0*ATAN(1.D0)
- C
- C PUT STO-6G BASIS SET ON ATOM CENTERS
- C
- DO 10 I=-1,10
- DEX(I)=DEX2(I)
- 10 CONTINUE
- DO 20 I=0,7
- FAC(I)=1.D0/FAC(I)
- 20 CONTINUE
- DO 30 M=0,8
- K=1
- FV(M,1)=1.D0/(2.D0*M+1.D0)
- DO 30 T=0.05D0,41.D0,0.05D0
- K=K+1
- CALL FSUB(M,T,FVAL)
- FV(M,K)=FVAL
- 30 CONTINUE
- C
- C LOAD BASIS FUNCTIONS INTO ARRAYS
- C
- STO3G=(INDEX(KEYWRD,'STO3G') .NE. 0)
- IF(STO3G) THEN
- ICD=3
- CALL SETUP3
- ELSE
- ICD=6
- CALL SETUPG
- ENDIF
- NC=0
- NPR=0
- DO 80 I=1,NATOM
- IF (IAN(I) .LE. 2) THEN
- DO 40 J=1,ICD
- CC(NPR+J)=ALLC(J,1,1)
- EX(NPR+J)=ALLZ(J,1,1)*ZS(1)**2
- CEN(NPR+J,1)=CO(1,I)/BOHR
- CEN(NPR+J,2)=CO(2,I)/BOHR
- CEN(NPR+J,3)=CO(3,I)/BOHR
- IAM(NPR+J,1)=0
- IAM(NPR+J,2)=0
- FC(NPR+J)=I
- 40 CONTINUE
- NC=NC+1
- NPR=NPR+ICD
- ELSE
- C DETERMINE PRINCIPAL QUANTUM NUMBER(NQN)
- C OF ORBITALS TO BE USED
- C
- NQN=2
- IF(IAN(I) .GT. 10 .AND. IAN(I) .LE. 18) NQN=3
- IF(IAN(I) .GT. 18 .AND. IAN(I) .LE. 36) NQN=4
- IF(IAN(I) .GT. 36 .AND. IAN(I) .LE. 54) NQN=5
- C
- DO 50 J=1,ICD
- CC(NPR+J)=ALLC(J,NQN,1)
- EX(NPR+J)=ALLZ(J,NQN,1)*ZS(IAN(I))**2
- CEN(NPR+J,1)=CO(1,I)/BOHR
- CEN(NPR+J,2)=CO(2,I)/BOHR
- CEN(NPR+J,3)=CO(3,I)/BOHR
- IAM(NPR+J,1)=0
- IAM(NPR+J,2)=0
- 50 CONTINUE
- NC=NC+1
- NPR=NPR+ICD
- DO 70 K=1,3
- DO 60 J=1,ICD
- CC(NPR+J)=ALLC(J,NQN,2)
- EX(NPR+J)=ALLZ(J,NQN,2)*ZP(IAN(I))**2
- CEN(NPR+J,1)=CO(1,I)/BOHR
- CEN(NPR+J,2)=CO(2,I)/BOHR
- CEN(NPR+J,3)=CO(3,I)/BOHR
- IAM(NPR+J,1)=1
- IAM(NPR+J,2)=K
- 60 CONTINUE
- NC=NC+1
- NPR=NPR+ICD
- 70 CONTINUE
- ENDIF
- 80 CONTINUE
- C
- C CALCULATE NORMALIZATION CONSTANTS AND INCLUDE
- C THEM IN THE CONTRACTION COEFFICIENTS
- C
- DO 90 I=1,NPR
- NORM=(2.D0*EX(I)/PI)**0.75D0*(4.D0*EX(I))**(IAM(I,1)/2.D0)/
- 1 SQRT(DEX(2*IAM(I,1)-1))
- CC(I)=CC(I)*NORM
- 90 CONTINUE
- IPR=0
- C
- C PERFORM SORT OF PRIMITIVES BY ANGULAR MOMENTUM
- C
- IS=0
- IP=0
- IPC=0
- ISC=0
- J=0
- DO 100 I=1,NPR
- IF (IAM(I,1) .EQ. 0) THEN
- IS=IS+1
- IND(IS)=I
- ENDIF
- 100 CONTINUE
- IP=IS
- DO 110 I=1,NPR
- IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 1) THEN
- IP=IP+1
- IND(IP)=I
- ENDIF
- 110 CONTINUE
- DO 120 I=1,NPR
- IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 2) THEN
- IP=IP+1
- IND(IP)=I
- ENDIF
- 120 CONTINUE
- DO 130 I=1,NPR
- IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 3) THEN
- IP=IP+1
- IND(IP)=I
- ENDIF
- 130 CONTINUE
- DO 140 I=1,NC
- IN=I*ICD-ICD+1
- IF (IAM(IN,1) .EQ. 0) THEN
- ISC=ISC+1
- INDC(ISC)=I
- ENDIF
- 140 CONTINUE
- IPC=ISC
- DO 150 I=1,NC
- IN=I*ICD-ICD+1
- IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 1) THEN
- IPC=IPC+1
- INDC(IPC)=I
- ENDIF
- 150 CONTINUE
- DO 160 I=1,NC
- IN=I*ICD-ICD+1
- IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 2) THEN
- IPC=IPC+1
- INDC(IPC)=I
- ENDIF
- 160 CONTINUE
- DO 170 I=1,NC
- IN=I*ICD-ICD+1
- IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 3) THEN
- IPC=IPC+1
- INDC(IPC)=I
- ENDIF
- 170 CONTINUE
- DO 180 I=1,NPR
- TEMP(I)=CC(IND(I))
- 180 CONTINUE
- DO 190 I=1,NPR
- CC(I)=TEMP(I)
- 190 CONTINUE
- DO 200 I=1,NPR
- TEMP(I)=EX(IND(I))
- 200 CONTINUE
- DO 210 I=1,NPR
- EX(I)=TEMP(I)
- 210 CONTINUE
- DO 220 I=1,NPR
- TEMP(I)=CEN(IND(I),1)
- 220 CONTINUE
- DO 230 I=1,NPR
- CEN(I,1)=TEMP(I)
- 230 CONTINUE
- DO 240 I=1,NPR
- TEMP(I)=CEN(IND(I),2)
- 240 CONTINUE
- DO 250 I=1,NPR
- CEN(I,2)=TEMP(I)
- 250 CONTINUE
- DO 260 I=1,NPR
- TEMP(I)=CEN(IND(I),3)
- 260 CONTINUE
- DO 270 I=1,NPR
- CEN(I,3)=TEMP(I)
- 270 CONTINUE
- DO 280 I=1,NPR
- ITEMP(I)=IAM(IND(I),1)
- 280 CONTINUE
- DO 290 I=1,NPR
- IAM(I,1)=ITEMP(I)
- 290 CONTINUE
- DO 300 I=1,NPR
- ITEMP(I)=IAM(IND(I),2)
- 300 CONTINUE
- DO 310 I=1,NPR
- IAM(I,2)=ITEMP(I)
- 310 CONTINUE
- C CALCULATE OVERLAP MATRIX OF STO-6G FUNCTIONS
- C
- DO 320 J=1,NC
- CALL OVLP(J,1,IS,IP,NPR,NC,ICD)
- 320 CONTINUE
- C
- DO 330 J=1,NC
- DO 330 K=1,NC
- CESPM2(INDC(J),INDC(K))=OVL(J,K)
- 330 CONTINUE
- DO 340 J=1,NC
- DO 340 K=1,NC
- OVL(J,K)=CESPM2(J,K)
- 340 CONTINUE
- L=0
- DO 350 I=1,NC
- DO 350 J=1,I
- L=L+1
- CESP(L)=OVL(I,J)
- 350 CONTINUE
- C
- C DEORTHOGONALIZE THE COEFFICIENTS AND REFORM THE DENSITY MATRIX
- C
- CALL RSP(CESP,NC,1,TEMP,CESPML)
- DO 360 I=1,NC
- DO 360 J=1,I
- SUM=0.D0
- DO 360 K=1,NC
- SUM=SUM+CESPML(I+(K-1)*NC)/SQRT(TEMP(K))*CESPML(J+(K-1)*N
- 1C)
- CESP(I+(J-1)*NC)=SUM
- CESP(J+(I-1)*NC)=SUM
- 360 CONTINUE
- CALL MULT(C,CESP,CESPML,NC)
- CALL DENSIT(CESPML,NC,NC,NCLOSE,NOPEN,FRACT,CESP,2)
- C
- C NOW CALCULATE THE ELECTRONIC CONTRIBUTION TO THE ELECTROSTATIC POT
- C
- L=0
- DO 370 I=1,NC
- DO 370 J=1,I
- L=L+1
- CESPM(I,J)=CESP(L)
- CESPM(J,I)=CESP(L)
- 370 CONTINUE
- IPX=(NPR-IS)/3
- IPE=IS+IPX
- DO 380 I=1,NESP
- ES(I)=0.D0
- 380 CONTINUE
- CALL NAICAS(ISC,IS,IP,NPR,NC,IPE,IPX,ICD)
- CALL NAICAP(ISC,IS,IP,NPR,NC,IPE,IPX,ICD)
- C CALCULATE TOTAL ESP AND FORM ARRAYS FOR ESPFIT
- DO 400 I=1,NESP
- ESP(I)=0.D0
- DO 390 J=1,NATOM
- RA=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2+(CO(
- 13,J)-POTPT(3,I))**2)
- ESP(I)=ESP(I)+TORE(IAN(J))/(RA/BOHR)
- 390 CONTINUE
- ESP(I)=ESP(I)-ES(I)
- DO 400 J=1,NATOM
- RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2
- 1+(CO(3,J)-POTPT(3,I))**2)/BOHR
- B(J)=B(J)+ESP(I)*1.D0/RIJ
- 400 CONTINUE
- C
- C IF REQUESTED WRITE OUT ELECTRIC POTENTIAL DATA TO
- C UNIT 21
- C
- POTWRT=(INDEX(KEYWRD,'POTWRT') .NE. 0)
- IF(POTWRT) THEN
- OPEN(21,STATUS='NEW')
- WRITE(21,'(I5)') NESP
- DO 410 I=1,NESP
- 410 WRITE(21,420) ESP(I),POTPT(1,I)/BOHR,POTPT(2,I)/BOHR,
- 1POTPT(3,I)
- ENDIF
- 420 FORMAT(1X,4E16.7)
- RETURN
- END
- DOUBLE PRECISION FUNCTION DEX2(M)
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- IF(M .LT. 2) THEN
- DEX2=1
- ELSE
- DEX2=1
- DO 10 I=1,M,2
- 10 DEX2=DEX2*I
- ENDIF
- RETURN
- END
- BLOCK DATA ESPBLO
- IMPLICIT DOUBLE PRECISION (A-H, O-Z)
- INCLUDE 'SIZES'
- COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
- 1 EX(MAXPR),ESPI(MAXORB,MAXORB),
- 2 FV(0:8,821),FAC(0:7),
- 3 DEX(-1:96),TF(0:2),TEMP(MAXPR),ITEMP(MAXPR),
- 4 OVL(MAXORB,MAXORB),FC(MAXPR*6)
- DATA TF/33.D0,37.D0,41.D0/
- DATA FAC/1.D0,1.D0,2.D0,6.D0,24.D0,120.D0,720.D0,5040.D0/
- END
- C***********************************************************************
- SUBROUTINE ESPFIT(IDIP,NATOM,NESP,IZ,ESP,POTPT,CO,
- 1DX,DY,DZ,RMS,RRMS)
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- C***********************************************************************
- C
- C THIS ROUTINE FITS THE ELECTROSTATIC POTENTIAL TO A MONOPOLE
- C EXPANSION. FITTING TO THE DIPOLE MONENT CAN ALSO BE DONE.
- C THIS ROUTINE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ
- C IN FEB. 1989 AT UCSF.
- C
- C ON INPUT: IDIP = FLAG TO INDICATE IF THE DIPOLE IS FIT
- C NATOM = NUMBER OF ATOMS
- C NESP = NUMBER OF ESP POINTS
- C IZ = MOLECULAR CHARGE
- C ESP = TOTAL ESP AT THE POINTS
- C POTPT = ESP POINTS
- C CO = COORDINATES
- C DX = X COMPONENT OF THE DIPOLE
- C DY = Y COMPONENT OF THE DIPOLE
- C DZ = Z COMPONENT OF THE DIPOLE
- C
- C ON OUTPUT: Q = ESP CHARGES
- C RMS = ROOT MEAN SQUARE FIT
- C RRMS = RELATIVE ROOT MEAN SQUARE FIT
- C
- C FOR MORE DETAILS SEE: BESLER,MERZ,KOLLMAN J. COMPUT. CHEM.
- C (IN PRESS)
- C***********************************************************************
- COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM),
- 1Q(NUMATM+4),QSC(NUMATM+4),CF, ESPFD(MAXORB**2-NUMATM-5)
- DIMENSION CO(3,*),ESP(*),POTPT(3,*)
- BOHR = 0.529167D00
- C CONVERSION FACTOR FOR DEBYE TO ATOMIC UNITS
- CF=5.2917715D-11*1.601917D-19/3.33564D-30
- C
- C THE FOLLOWING SETS UP THE LINEAR EQUATION A*Q=B
- C SET UP THE A(J,K) ARRAY
- C
- DO 20 K=1,NATOM
- DO 10 J=1,NATOM
- DO 10 I=1,NESP
- RIK=SQRT((CO(1,K)-POTPT(1,I))**2+(CO(2,K)-POTPT(2,I))**2
- 1 +(CO(3,K)-POTPT(3,I))**2)/BOHR
- RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2
- 1 +(CO(3,J)-POTPT(3,I))**2)/BOHR
- A(J,K)=A(J,K)+1.D0/RIK*1.D0/RIJ
- 10 CONTINUE
- A(NATOM+1,K)=1.D0
- A(K,NATOM+1)=1.D0
- A(NATOM+1,NATOM+1)=0.D0
- IF(IDIP .EQ. 1) THEN
- A(NATOM+2,K)=CO(1,K)/BOHR
- A(K,NATOM+2)=CO(1,K)/BOHR
- A(NATOM+2,NATOM+2)=0.D0
- A(NATOM+3,K)=CO(2,K)/BOHR
- A(K,NATOM+3)=CO(2,K)/BOHR
- A(NATOM+3,NATOM+3)=0.D0
- A(NATOM+4,K)=CO(3,K)/BOHR
- A(K,NATOM+4)=CO(3,K)/BOHR
- A(NATOM+4,NATOM+4)=0.D0
- ENDIF
- 20 CONTINUE
- B(NATOM+1)=FLOAT(IZ)
- B(NATOM+2)=DX/CF
- B(NATOM+3)=DY/CF
- B(NATOM+4)=DZ/CF
- C
- C INSERT CHARGE AND DIPOLAR (IF DESIRED) CONSTRAINTS
- C
- IF(IDIP .EQ. 1) THEN
- L=0
- DO 30 I=1,NATOM+4
- DO 30 J=1,NATOM+4
- L=L+1
- 30 AL(L)=A(I,J)
- ELSE
- L=0
- DO 40 I=1,NATOM+1
- DO 40 J=1,NATOM+1
- L=L+1
- 40 AL(L)=A(I,J)
- ENDIF
- IF (IDIP .EQ. 1) THEN
- CALL OSINV(AL,NATOM+4,DET)
- ELSE
- CALL OSINV(AL,NATOM+1,DET)
- ENDIF
- IF(IDIP .EQ. 1) THEN
- L=0
- DO 50 I=1,NATOM+4
- DO 50 J=1,NATOM+4
- L=L+1
- 50 A(I,J)=AL(L)
- ELSE
- L=0
- DO 60 I=1,NATOM+1
- DO 60 J=1,NATOM+1
- L=L+1
- 60 A(I,J)=AL(L)
- ENDIF
- C
- C SOLVE FOR THE CHARGES
- C
- IF(IDIP .EQ. 1) THEN
- DO 70 I=1,NATOM+4
- DO 70 J=1,NATOM+4
- Q(I)=Q(I)+A(I,J)*B(J)
- 70 CONTINUE
- ELSE
- DO 80 I=1,NATOM+1
- DO 80 J=1,NATOM+1
- Q(I)=Q(I)+A(I,J)*B(J)
- 80 CONTINUE
- ENDIF
- C
- C CALCULATE ROOT MEAN SQUARE FITS AND RELATIVE ROOT MEAN SQUARE FITS
- C
- CTOT=0.0
- DO 100 I=1,NESP
- ESPC=0.D0
- DO 90 J=1,NATOM
- RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2
- 1 +(CO(3,J)-POTPT(3,I))**2)/BOHR
- 90 ESPC=ESPC+Q(J)/RIJ
- RMS=RMS+(ESPC-ESP(I))**2
- 100 RRMS=RRMS+ESP(I)**2
- RMS=SQRT(RMS/NESP)
- RRMS=RMS/SQRT(RRMS/NESP)
- RMS=RMS*627.51D0
- RETURN
- END
- C***********************************************************************
- SUBROUTINE FSUB(N,X,FVAL)
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- C***********************************************************************
- C
- C CALCULATE THE FM(T). KINDLY SUPPLIED BY RUS PITZER AND CLEANED UP
- C BY K.M.MERZ IN FEB. 1989 AT UCSF.
- C
- C ON INPUT: N = INDEX
- C X = EXPONENT
- C ON OUTPUT: FVAL = VALUE OF THE FUNCTION
- C
- C FOR MORE DETAILS SEE: OBARA AND SAIKA J. CHEM. PHYS. 1986,84,3963
- C***********************************************************************
- DIMENSION FF(21),TERM(200),A(10),RT(10)
- DATA A0, A1S2, PIE4, A1
- 1 /0.0D0,0.5D0,0.7853981633974483096156608D0,1.0D0/
- DATA XSW /24.0D0/
- E=A1S2*EXP(-X)
- FAC0=N
- FAC0=FAC0+A1S2
- IF(X.GT.XSW) GO TO 50
- C
- C USE POWER SERIES
- C
- 10 FAC=FAC0
- TERM0=E/FAC
- SUM=TERM0
- KU=(X-FAC0)
- IF(KU.LT.1) GO TO 30
- C
- C SUM INCREASING TERMS FORWARDS
- C
- DO 20 K=1,KU
- FAC=FAC+A1
- TERM0=TERM0*X/FAC
- SUM=SUM+TERM0
- 20 CONTINUE
- 30 I=1
- FAC=FAC+A1
- TERM(1)=TERM0*X/FAC
- SUMA=SUM+TERM(1)
- IF(SUM.EQ.SUMA) GO TO 90
- 40 I=I+1
- FAC=FAC+A1
- TERM(I)=TERM(I-1)*X/FAC
- SUM1=SUMA
- SUMA=SUMA+TERM(I)
- IF(SUM1-SUMA) 40,90,40
- C
- C USE ASYMPTOTIC SERIES
- C
- 50 SUM=SQRT(PIE4/X)
- IF(N.EQ.0) GO TO 70
- FAC=-A1S2
- DO 60 K=1,N
- FAC=FAC+A1
- SUM=SUM*FAC/X
- 60 CONTINUE
- 70 I=1
- TERM(1)=-E/X
- SUMA=SUM+TERM(1)
- IF(SUM.EQ.SUMA) GO TO 90
- FAC=FAC0
- KU=(X+FAC0-A1)
- DO 80 I=2,KU
- FAC=FAC-A1
- TERM(I)=TERM(I-1)*FAC/X
- SUM1=SUMA
- SUMA=SUMA+TERM(I)
- IF(SUM1.EQ.SUMA) GO TO 90
- 80 CONTINUE
- C
- C XSW SET TOO LOW. USE POWER SERIES.
- C
- GO TO 10
- C
- C SUM DECREASING TERMS BACKWARDS
- C
- 90 SUM1=A0
- DO 100 K=1,I
- SUM1=SUM1+TERM(I+1-K)
- 100 CONTINUE
- FF(N+1)=SUM+SUM1
- C
- C USE RECURRENCE RELATION
- C
- IF(N.EQ.0) GOTO 120
- DO 110 K=1,N
- FAC0=FAC0-A1
- FF(N+1-K)=(E+X*FF(N+2-K))/FAC0
- 110 CONTINUE
- 120 FVAL=FF(N+1)
- RETURN
- END
- SUBROUTINE SETUP3
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- INCLUDE 'SIZES'
- COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE
- COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
- C SET-UP THE STEWART'S STO-3G EXPANSIONS
- C FROM J. CHEM. PHYS. 52 431.
- C 1S
- ALLZ(1,1,1) =2.227660584D00
- ALLZ(2,1,1) =4.057711562D-01
- ALLZ(3,1,1) =1.098175104D-01
- C
- ALLC(1,1,1) =1.543289673D-01
- ALLC(2,1,1) =5.353281423D-01
- ALLC(3,1,1) =4.446345422D-01
- C 2S
- ALLZ(1,2,1) =2.581578398D00
- ALLZ(2,2,1) =1.567622104D-01
- ALLZ(3,2,1) =6.018332272D-02
- C
- ALLC(1,2,1) =-5.994474934D-02
- ALLC(2,2,1) =5.960385398D-01
- ALLC(3,2,1) =4.581786291D-01
- C 2P
- ALLZ(1,2,2) =9.192379002D-01
- ALLZ(2,2,2) =2.359194503D-01
- ALLZ(3,2,2) =8.009805746D-02
- C
- ALLC(1,2,2) =1.623948553D-01
- ALLC(2,2,2) =5.661708862D-01
- ALLC(3,2,2) =4.223071752D-01
- C 3S
- ALLZ(1,3,1) =5.641487709D-01
- ALLZ(2,3,1) =6.924421391D-02
- ALLZ(3,3,1) =3.269529097D-02
- C
- ALLC(1,3,1) =-1.782577972D-01
- ALLC(2,3,1) =8.612761663D-01
- ALLC(3,3,1) =2.261841969D-01
- C 3P
- ALLZ(1,3,2) =2.692880368D00
- ALLZ(2,3,2) =1.489359592D-01
- ALLZ(3,3,2) =5.739585040D-02
- C
- ALLC(1,3,2) =-1.061945788D-02
- ALLC(2,3,2) =5.218564264D-01
- ALLC(3,3,2) =5.450015143D-01
- C 4S
- ALLZ(1,4,1) =2.267938753D-01
- ALLZ(2,4,1) =4.448178019D-02
- ALLZ(3,4,1) =2.195294664D-02
- C
- ALLC(1,4,1) =-3.349048323D-01
- ALLC(2,4,1) =1.056744667D00
- ALLC(3,4,1) =1.256661680D-01
- C 4P
- ALLZ(1,4,2) =4.859692220D-01
- ALLZ(2,4,2) =7.430216918D-02
- ALLZ(3,4,2) =3.653340923D-02
- C
- ALLC(1,4,2) =-6.147823411D-02
- ALLC(2,4,2) =6.604172234D-01
- ALLC(3,4,2) =3.932639495D-01
- C 5S
- ALLZ(1,5,1) =1.080198458D-01
- ALLZ(2,5,1) =4.408119382D-02
- ALLZ(3,5,1) =2.610811810D-02
- C
- ALLC(1,5,1) =-6.617401158D-01
- ALLC(2,5,1) =7.467595004D-01
- ALLC(3,5,1) =7.146490945D-01
- C 5P
- ALLZ(1,5,2) =2.127482317D-01
- ALLZ(2,5,2) =4.729648620D-02
- ALLZ(3,5,2) =2.604865324D-02
- C
- ALLC(1,5,2) =-1.389529695D-01
- ALLC(2,5,2) =8.076691064D-01
- ALLC(3,5,2) =2.726029342D-01
- C
- RETURN
- END
- SUBROUTINE OVLP(IC,IESP,IS,IP,NPR,NC,ICD)
- IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- C***********************************************************************
- C
- C OVLP CALCULATES THE OVERLAP INTEGRALS FOR A STO-6G BASIS SET.
- C THE RESULTING INTEGRALS ARE USED IN THE DEORTHOGONALIZATION
- C PROCESS.
- C THE CODE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ IN FEB. 1989
- C AT UCSF.
- C
- C ON INPUT: IC = LOOP INDEX
- C IESP = LOOP INDEX
- C IS = NUMBER OF S ORBITALS
- C IP = NUMBER OF P ORBITALS
- C NPR = NUMBER OF PRIMITIVES
- C NC = NUMBER OF CONTRACTED FUNCTIONS
- C
- C ON OUTPUT: OVL IS FILLED WITH THE OVERLAP INTEGRAL VALUE
- C
- C FOR FURTHER INFO SEE: OBARA & SAIKA J.CHEM.PHYS. 1986,84,3963
- C***********************************************************************
- LOGICAL CALLED
- DOUBLE PRECISION NAI,NAI1,NAI2
- INCLUDE 'SIZES'
- COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP)
- COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
- COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
- COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
- 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821),
- 2FAC(0:7),DEX(-1:96),TF(0:2),
- 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),XDMY(MAXPR*6)
- COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6),
- 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6),
- 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6)
- 3,NAI1(MAXPR,6),NAI2(MAXPR,6)
- DATA BOHR/0.529167D0/
- C
- C CALCULATE DISTANCE ARRAYS
- C
- PI=4.D0*ATAN(1.D0)
- IPR=IC*ICD-ICD+1
- ISTART=IPR
- DO 10 I=ISTART,NPR
- DX(I)=CEN(IPR,1)-CEN(I,1)
- DY(I)=CEN(IPR,2)-CEN(I,2)
- DZ(I)=CEN(IPR,3)-CEN(I,3)
- TD(I)=DX(I)**2+DY(I)**2+DZ(I)**2
- 10 CONTINUE
- C
- C CALCULATE EXPONENT SUM
- C
- DO 20 I=ISTART,NPR
- DO 20 J=1,ICD
- EXS(I,J)=1.D0/(EX(IPR+J-1)+EX(I))
- CE(I,J)=EX(IPR+J-1)*EX(I)*EXS(I,J)
- 20 CONTINUE
- C
- C CALCULATE EXPONENT WEIGHTED CENTERS
- C
- DO 30 I=ISTART,NPR
- DO 30 J=1,ICD
- EWCX(I,J)=(EX(I)*CEN(I,1)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,1))*EXS(I,J)
- EWCY(I,J)=(EX(I)*CEN(I,2)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,2))*EXS(I,J)
- EWCZ(I,J)=(EX(I)*CEN(I,3)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,3))*EXS(I,J)
- 30 CONTINUE
- DO 40 I=1,NPR
- DO 40 J=1,ICD
- EXPN(I,J)=EXP(-CE(I,J)*TD(I))
- NAI(I,J)=(PI*EXS(I,J))**1.5D0*EXPN(I,J)
- EXPN(I,J)=NAI(I,J)
- 40 CONTINUE
- C
- C CALCULATE (S||P) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 0) .AND. (IS .NE. IP)) THEN
- NP=IS+1
- DO 80 I=NP,NPR
- DO 80 J=1,ICD
- GO TO (50,60,70),IAM(I,2)
- 50 NAI(I,J)=(EWCX(I,J)-CEN(I,1))*EXPN(I,J)
- go TO 80
- 60 NAI(I,J)=(EWCY(I,J)-CEN(I,2))*EXPN(I,J)
- GO TO 80
- 70 NAI(I,J)=(EWCZ(I,J)-CEN(I,3))*EXPN(I,J)
- 80 CONTINUE
- ENDIF
- C
- C CALCULATE (P||S) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN
- NP=IS+1
- DO 120 I= ISTART,NPR
- DO 120 J=1,ICD
- GO TO (90,100,110),IAM(IPR+J-1,2)
- 90 NAI(I,J)=(EWCX(I,J)-CEN(IPR+J-1,1))*EXPN(I,J)
- GO TO 120
- 100 NAI(I,J)=(EWCY(I,J)-CEN(IPR+J-1,2))*EXPN(I,J)
- GO TO 120
- 110 NAI(I,J)=(EWCZ(I,J)-CEN(IPR+J-1,3))*EXPN(I,J)
- 120 CONTINUE
- ENDIF
- C
- C CALCULATE (P||P) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN
- DO 160 I=ISTART,NPR
- DO 160 J=1,ICD
- GO TO (130,140,150),IAM(I,2)
- 130 NAI(I,J)=(EWCX(I,J)-CEN(I,1))*NAI(I,J)
- IF(IAM(IPR+J-1,2) .EQ. IAM(I,2))
- 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0
- 2 *EXPN(I,J)
- GO TO 160
- 140 NAI(I,J)=(EWCY(I,J)-CEN(I,2))*NAI(I,J)
- IF(IAM(IPR+J-1,2) .EQ. IAM(I,2))
- 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0
- 2 *EXPN(I,J)
- GO TO 160
- 150 NAI(I,J)=(EWCZ(I,J)-CEN(I,3))*NAI(I,J)
- IF(IAM(IPR+J-1,2) .EQ. IAM(I,2))
- 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0
- 2 *EXPN(I,J)
- 160 CONTINUE
- ENDIF
- IPS=IC*ICD-ICD+1
- DO 180 I=IC,NC
- JPS=I*ICD-ICD+1
- OVL(IC,I)=0.D0
- DO 170 J=JPS,JPS+ICD-1
- DO 170 K=IPS,IPS+ICD-1
- OVL(IC,I)=OVL(IC,I)+CC(J)*CC(K)*NAI(J,K-IPS+1)
- 170 CONTINUE
- OVL(I,IC)=OVL(IC,I)
- 180 CONTINUE
- RETURN
- END
- SUBROUTINE NAICAS(ISC,IS,IP,NPR,NC,IPE,IPX,ICD)
- IMPLICIT DOUBLE PRECISION(A-H,O-Z)
- C***********************************************************************
- C
- C THIS SUBROUTINE EVALUATES (S|S) , (S|P) TYPE NUCLEAR ATTRACTION
- C INTEGRALS FOR A STO-NG BASIS SET
- C WRITTEN BY B.H. BESLER AT FORD SCIENTIFIC RESEARCH LABS IN
- C DECEMBER 1989.
- C
- C ON INPUT: IC = LOOP INDEX OF THE GAUSSIAN
- C IESP = LOOP INDEX OF THE ESP POINT
- C IPE = INDEX OF LAST Px PRIMITIVE
- C IPX = NUMBER OF Px PRIMITIVES
- C IS = NUMBER OS S ORBITALS
- C ISC = NUMBER OF CONTRACTED S ORBITALS
- C IP = NUMBER OF P ORBITALS
- C NPR = NUMBER OF PRIMITIVES
- C NC = NUMBER OF CONTRACTED FUNCTIONS
- C
- C
- C FOR MORE INFO SEE: OBARA&SAIKA J.CHEM.PHYS. 1986,84,3963.
- C***********************************************************************
- INCLUDE 'SIZES'
- DOUBLE PRECISION NAI,NAI1,NAI2
- CHARACTER*241 KEYWRD
- COMMON/KEYWRD/ KEYWRD
- COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM),
- 1Q(NUMATM+4),CESPM(MAXORB,MAXORB)
- COMMON /INDX/ INDC(MAXORB)
- COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP)
- COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
- COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
- COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
- 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821),
- 2FAC(0:7),DEX(-1:96),TF(0:2),
- 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),EXSR(MAXPR,6)
- COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6),
- 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6),
- 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6)
- 3,NAI1(MAXPR,6),NAI2(MAXPR,6)
- DATA BOHR/0.529167D0/
- C
- C CALCULATE DISTANCE ARRAYS
- C
- WRITE(6,*)
- PI=4.D0*ATAN(1.D0)
- IPX2=2*IPX
- C IF THIS IS A RESTART RUN, READ IN RESTART INFO
- IF(INDEX(KEYWRD,'ESPRST') .NE. 0) THEN
- OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='OLD',FORM='UNFORMATTED')
- READ(15) JSTART,IESPS
- IF(JSTART .EQ. ISC*2) THEN
- CLOSE(15)
- RETURN
- ENDIF
- DO 10 I=1,NESP
- READ(15) ES(I)
- 10 CONTINUE
- CLOSE(15)
- C
- JSTART=JSTART+1
- ELSE
- JSTART=1
- ENDIF
- NP=IS+1
- DO 200 IC=JSTART,ISC
- IPR=IC*ICD-ICD+1
- ISTART=IPR
- DO 20 I=ISTART,IPE
- DX(I)=CEN(IPR,1)-CEN(I,1)
- DY(I)=CEN(IPR,2)-CEN(I,2)
- DZ(I)=CEN(IPR,3)-CEN(I,3)
- TD(I)=DX(I)**2+DY(I)**2+DZ(I)**2
- 20 CONTINUE
- C
- C CALCULATE EXPONENT SUM
- C
- DO 30 I=ISTART,IPE
- DO 30 J=1,ICD
- EXSR(I,J)=EX(IPR+J-1)+EX(I)
- EXS(I,J)=1.D0/EXSR(I,J)
- CE(I,J)=EX(IPR+J-1)*EX(I)*EXS(I,J)
- EXPN(I,J)=EXP(-CE(I,J)*TD(I))
- 30 CONTINUE
- C
- C CALCULATE EXPONENT WEIGHTED CENTERS
- C
- DO 40 I=ISTART,IPE
- DO 40 J=1,ICD
- EWCX(I,J)=(EX(I)*CEN(I,1)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,1))*EXS(I,J)
- EWCY(I,J)=(EX(I)*CEN(I,2)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,2))*EXS(I,J)
- EWCZ(I,J)=(EX(I)*CEN(I,3)+EX(IPR+J-1)
- 1*CEN(IPR+J-1,3))*EXS(I,J)
- 40 CONTINUE
- C
- C BEGIN LOOP OVER ESP POINTS
- C
- DO 180 IESP=1,NESP
- POTP1=POTPT(1,IESP)/BOHR
- POTP2=POTPT(2,IESP)/BOHR
- POTP3=POTPT(3,IESP)/BOHR
- C
- C BEGIN LOOP OVER COMPONENTS OF CONTRACTED FUNCTION IC
- C
- DO 150 J=1,ICD
- C
- C CALCULATE DISTANCE BETWEEN EXPONENT WEIGHTED AND PROBE POINT
- C
- DO 50 I=ISTART,IPE
- U(I,J)=((EWCX(I,J)-POTP1)**2+(EWCY(I,J)-POTP2)**2+
- 1 (EWCZ(I,J)-POTP3)**2)*EXSR(I,J)
- NAI(I,J)=SQRT(PI/U(I,J))
- 50 CONTINUE
- C
- C CALCULATE ESP INTEGRALS
- C
- DO 70 I=ISTART,IPE
- IF(U(I,J) .LE. TF(0)) THEN
- IREF=DNINT(U(I,J)*20.D0)
- REF=0.05D0*IREF
- RES=U(I,J)-REF
- TERM=1.D0
- F0(I,J)=0.D0
- DO 60 K=0,6
- F=FV(K,IREF+1)
- TS=F*TERM*FAC(K)
- TERM=-TERM*RES
- F0(I,J)=F0(I,J)+TS
- 60 CONTINUE
- ELSE
- F0(I,J)=NAI(I,J)*0.5D0
- ENDIF
- 70 CONTINUE
- DO 90 I=NP,IPE
- IF(U(I,J) .LE. TF(1)) THEN
- IREF=DNINT(U(I,J)*20.D0)
- REF=0.05D0*IREF
- RES=U(I,J)-REF
- TERM1=1.D0
- F1(I,J)=0.D0
- DO 80 K=0,6
- FI=FV(K+1,IREF+1)
- TS1=FI*TERM1*FAC(K)
- TERM1=-TERM1*RES
- F1(I,J)=F1(I,J)+TS1
- 80 CONTINUE
- ELSE
- F1(I,J)=NAI(I,J)*0.25D0/U(I,J)
- ENDIF
- 90 CONTINUE
- DO 100 I=ISTART,IS
- 100 U(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F0(I,J)
- NP=IS+1
- DO 110 I=NP,IPE
- NAI(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F0(I,J)
- NAI1(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F1(I,J)
- 110 CONTINUE
- C
- C CALCULATE (S||P) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 0) .AND. (IS .NE. IP)) THEN
- DO 120 I=NP,IPE
- 120 U(I,J)=(EWCX(I,J)-CEN(I,1))*NAI(I,J)
- 1-(EWCX(I,J)-POTP1)*NAI1(I,J)
- DO 130 I=IPE+1,IPE+1+IPX
- 130 U(I,J)=(EWCY(I-IPX,J)-CEN(I-IPX,2))*NAI(I-IPX,J)
- 1-(EWCY(I-IPX,J)-POTP2)*NAI1(I-IPX,J)
- DO 140 I=IPE+1+IPX,NPR
- 140 U(I,J)=(EWCZ(I-IPX2,J)-CEN(I-IPX2,3))*NAI(I-IPX2,J)
- 1-(EWCZ(I-IPX2,J)-POTP3)*NAI1(I-IPX2,J)
- ENDIF
- 150 CONTINUE
- IPS=IC*ICD-ICD+1
- DO 170 I=IC,NC
- JPS=I*ICD-ICD+1
- ESPI(I,IC)=0.D0
- DO 160 J=JPS,JPS+ICD-1
- DO 160 K=IPS,IPS+ICD-1
- ESPI(I,IC)=ESPI(I,IC)+CC(J)*CC(K)*U(J,K-IPS+1)
- 160 CONTINUE
- ES(IESP)=ES(IESP)+2.D0*CESPM(INDC(I),INDC(IC))*ESPI(I,IC)
- 170 CONTINUE
- ES(IESP)=ES(IESP)-CESPM(INDC(IC),INDC(IC))*ESPI(IC,IC)
- 180 CONTINUE
- C WRITE OUT RESTART INFORMATION
- OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMATTED
- 1')
- IESPS=0
- WRITE(15) IC,IESPS
- DO 190 I=1,NESP
- WRITE(15) ES(I)
- 190 CONTINUE
- CLOSE(15)
- C
- WRITE(6,'(A,F6.2,A)')
- 1'NAICAS DUMPED: ',100.D0/ISC*IC,' PERCENT COMPLETE'
- 200 CONTINUE
- RETURN
- END
- SUBROUTINE NAICAP(ISC,IS,IP,NPR,NC,IPE,IPX,ICD)
- IMPLICIT DOUBLE PRECISION(A-H,O-Z)
- C***********************************************************************
- C THIS ROUTINE EVALUATES (P|P) NUCLEAR ATTRACTION INTEGRALS OVER
- C
- C A STO-NG BASIS SET.
- C WRITTEN BY B.H. BESLER AT FORD SCIENTIFIC RESEARCH LABS IN
- C SEPT. 1989
- C
- C ON INPUT: IC = LOOP INDEX OF THE GAUSSIAN
- C ICD = CONTRACTION DEPTH OF BASIS SET
- C IESP = LOOP INDEX OF THE ESP POINT
- C IS = NUMBER OS S PRIMITIVES
- C IPE = INDEX OF LAST PX PRIMITIVE
- C IPX = NUMBER OF PX PRIMITIVES
- C IS = NUMBER OS S PRIMITIVES
- C ISC = NUMBER OF CONTRACTED
- C NPR = NUMBER OF PRIMITIVES
- C NC = NUMBER OF CONTRACTED FUNCTIONS
- C
- C
- C FOR MORE INFO SEE: OBARA&SAIKA J.CHEM.PHYS. 1986,84,3963.
- C***********************************************************************
- INCLUDE 'SIZES'
- DOUBLE PRECISION NAI,NAI1,NAI2
- CHARACTER*241 KEYWRD
- COMMON /KEYWRD/ KEYWRD
- COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM),
- 1Q(NUMATM+4),CESPM(MAXORB,MAXORB)
- COMMON /INDX/ INDC(MAXORB)
- COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
- COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP
- COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM
- COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP)
- COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
- COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
- COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
- 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821),
- 2FAC(0:7),DEX(-1:96),TF(0:2),
- 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),EXSR(MAXPR,6)
- COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6),
- 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6),
- 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6)
- 3,NAI1(MAXPR,6),NAI2(MAXPR,6)
- COMMON/FP/ PF0(MAXHES),PF1(MAXHES),PF2(MAXHES),ID(MAXPAR),
- 1PEXS(MAXHES),PCE(MAXHES),PEXPN(MAXHES),PTD(MAXHES),
- 2PEWCX(MAXHES),PEWCY(MAXHES),PEWCZ(MAXHES),IRD(MAXHES)
- DATA BOHR/0.529167D0/
- C SET NUMBER OF EQUALLY SPACED DUMPS
- IDN=10
- C
- IDC=0
- WRITE(6,*)
- IPX2=2*IPX
- PI=4.D0*ATAN(1.D0)
- NP=IS+1
- C SETUP INDEX ARRAY
- DO 10 I=NP,IPE
- IRD(I)=I-IS
- IRD(I+IPX)=I-IS
- IRD(I+IPX2)=I-IS
- 10 CONTINUE
- C
- C CALCULATE QUANTITIES INVARIANT WITH ESP POINT FOR
- C (P|P) ESP INTEGRALS
- C
- IL=L
- L=0
- DO 30 I=NP,IPE
- DO 20 J=I,IPE
- L=L+1
- PTD(L)=(CEN(I,1)-CEN(J,1))**2+(CEN(I,2)-CEN(J,2))**2+
- 1(CEN(I,3)-CEN(J,3))**2
- PEXS(L)=1.d0/(EX(I)+EX(J))
- PCE(L)=EX(I)*EX(J)*PEXS(L)
- PEXPN(L)=EXP(-PCE(L)*PTD(L))
- PEWCX(L)=(EX(I)*CEN(I,1)+EX(J)*CEN(J,1))*PEXS(L)
- PEWCY(L)=(EX(I)*CEN(I,2)+EX(J)*CEN(J,2))*PEXS(L)
- PEWCZ(L)=(EX(I)*CEN(I,3)+EX(J)*CEN(J,3))*PEXS(L)
- 20 CONTINUE
- C
- C SET UP OTHER INDEX ARRAY FOR PACKED SYMMETRIC ARRAY
- C STORAGE
- C
- ID(I-IS)=L-IPX
- 30 CONTINUE
- C
- C READ IN RESTART INFORMATION IF THIS IS A RESTART
- C
- IF(INDEX(KEYWRD,'ESPRST') .NE. 0) THEN
- OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMATTED
- 1')
- READ(15) JSTART,IESPS
- IF(JSTART .NE. ISC*2) THEN
- IESPS=0
- CLOSE(15)
- GOTO 50
- ENDIF
- DO 40 I=1,NESP
- READ(15) ES(I)
- 40 CONTINUE
- CLOSE(15)
- IDC=FLOAT(IESPS)/FLOAT(NESP)*10
- ELSE
- IESPS=0
- ENDIF
- 50 CONTINUE
- C
- C LOOP OVER ESP PROBE POINTS
- C
- DO 250 IESP=IESPS+1,NESP
- POTP1=POTPT(1,IESP)/BOHR
- POTP2=POTPT(2,IESP)/BOHR
- POTP3=POTPT(3,IESP)/BOHR
- C CALCULATE QUANTITY U
- C
- L=0
- DO 60 I=NP,IPE
- DO 60 J=I,IPE
- L=L+1
- PTD(L)=((PEWCX(L)-POTP1)**2+(PEWCY(L)-POTP2)**2+
- 1 (PEWCZ(L)-POTP3)**2)/PEXS(L)
- PCE(L)=SQRT(PI/PTD(L))
- 60 CONTINUE
- C
- C CALCULATE F0, F1, AND F2(U) USING TAYLOR SERIES
- C OR ASYMPTOTIC EXPANSION
- C
- IL=L
- L=0
- DO 100 I=1,IL
- IF(PTD(I) .LE. TF(0)) THEN
- IREF=DNINT(PTD(I)*20.D0)
- REF=0.05D0*IREF
- RES=PTD(I)-REF
- TERM=1.D0
- PF0(I)=0.D0
- DO 70 K=0,6
- F=FV(K,IREF+1)
- TS=F*TERM*FAC(K)
- TERM=-TERM*RES
- PF0(I)=PF0(I)+TS
- 70 CONTINUE
- ELSE
- PF0(I)=PCE(I)*0.5D0
- ENDIF
- IF(PTD(I) .LE. TF(1)) THEN
- IREF=DNINT(PTD(I)*20.D0)
- REF=0.05D0*IREF
- RES=PTD(I)-REF
- TERM1=1.D0
- PF1(I)=0.D0
- DO 80 K=0,6
- FI=FV(K+1,IREF+1)
- TS1=FI*TERM1*FAC(K)
- TERM1=-TERM1*RES
- PF1(I)=PF1(I)+TS1
- 80 CONTINUE
- ELSE
- PF1(I)=PCE(I)*0.25D0/PTD(I)
- ENDIF
- IF(PTD(I) .LE. TF(2)) THEN
- IREF=DNINT(PTD(I)*20.D0)
- REF=0.05D0*IREF
- RES=PTD(I)-REF
- TERM2=1.D0
- PF2(I)=0.D0
- DO 90 K=0,6
- FII=FV(K+2,IREF+1)
- TS2=FII*TERM2*FAC(K)
- TERM2=-TERM2*RES
- PF2(I)=PF2(I)+TS2
- 90 CONTINUE
- ELSE
- PF2(I)=PCE(I)*0.375D0/(PTD(I)*PTD(I))
- ENDIF
- 100 CONTINUE
- C
- C CALCULATE (S||S) TYPE INTEGRALS
- C
- DO 110 I=1,IL
- PF0(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF0(I)
- PTD(I)=PF0(I)
- PF1(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF1(I)
- PF2(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF2(I)
- 110 CONTINUE
- C
- DO 230 IC=ISC+1,NC
- IPR=IC*ICD-ICD+1
- ISTART=IPR
- DO 200 J=1,ICD
- C
- C CALCULATE (P||S) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN
- DO 150 I=ISTART,NPR
- IN=IPR+J-1
- IR=IRD(I)+ID(IRD(IN))
- IR2=ID(IRD(I))+IRD(IN)
- IF(IR2 .LE. IR ) IR=IR2
- GO TO (120,130,140),IAM(IN,2)
- 120 NAI2(I,J)=(PEWCX(IR)-CEN(IN,1))*PF1(IR)-PF2(IR)*
- 1 (PEWCX(IR)-POTP1)
- NAI(I,J)=(PEWCX(IR)-CEN(IN,1))*PF0(IR)-PF1(IR)*
- 1 (PEWCX(IR)-POTP1)
- GO TO 150
- 130 NAI2(I,J)=(PEWCY(IR)-CEN(IN,2))*PF1(IR)-PF2(IR)*
- 1 (PEWCY(IR)-POTP2)
- NAI(I,J)=(PEWCY(IR)-CEN(IN,2))*PF0(IR)-PF1(IR)*
- 1 (PEWCY(IR)-POTP2)
- GO TO 150
- 140 NAI2(I,J)=(PEWCZ(IR)-CEN(IN,3))*PF1(IR)-PF2(IR)*
- 1 (PEWCZ(IR)-POTP3)
- NAI(I,J)=(PEWCZ(IR)-CEN(IN,3))*PF0(IR)-PF1(IR)*
- 1 (PEWCZ(IR)-POTP3)
- 150 CONTINUE
- ENDIF
- C
- C CALCULATE (P||P) ESP INTEGRALS
- C
- IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN
- DO 190 I=ISTART,NPR
- IN=IPR+J-1
- IR=IRD(I)+ID(IRD(IN))
- IR2=ID(IRD(I))+IRD(IN)
- IF(IR2 .LE. IR ) IR=IR2
- GO TO (160,170,180),IAM(I,2)
- 160 NAI(I,J)=(PEWCX(IR)-CEN(I,1))*NAI(I,J)-(PEWCX(IR)-P
- 1OTP1)* NAI2(I,J)
- IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS(
- 1IR)* 0.5D0*(PTD(IR)-PF1(IR))
- GO TO 190
- 170 NAI(I,J)=(PEWCY(IR)-CEN(I,2))*NAI(I,J)-(PEWCY(IR)-P
- 1OTP2)* NAI2(I,J)
- IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS(
- 1IR)* 0.5D0*(PTD(IR)-PF1(IR))
- GO TO 190
- 180 NAI(I,J)=(PEWCZ(IR)-CEN(I,3))*NAI(I,J)-(PEWCZ(IR)-P
- 1OTP3)* NAI2(I,J)
- IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS(
- 1IR)* 0.5D0*(PTD(IR)-PF1(IR))
- 190 CONTINUE
- ENDIF
- 200 CONTINUE
- C
- C FORM INTEGRALS OVER CONTRACTED FUNCTIONS
- C
- IPS=IC*ICD-ICD+1
- DO 220 I=IC,NC
- JPS=I*ICD-ICD+1
- ESPI(I,IC)=0.D0
- DO 210 J=JPS,JPS+ICD-1
- DO 210 K=IPS,IPS+ICD-1
- ESPI(I,IC)=ESPI(I,IC)+CC(J)*CC(K)*NAI(J,K-IPS+1)
- 210 CONTINUE
- ES(IESP)=ES(IESP)+2.D0*CESPM(INDC(I),INDC(IC))*ESPI(I,IC)
- 220 CONTINUE
- ES(IESP)=ES(IESP)-CESPM(INDC(IC),INDC(IC))*ESPI(IC,IC)
- 230 CONTINUE
- C
- C WRITE OUT RESTART INFORMATION EVERY NESP/10 POINTS
- C
- IF(MOD(IESP,NESP/IDN) .EQ. 0) THEN
- OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMAT
- 1TED')
- JSTART=ISC*2
- WRITE(15) JSTART,IESP
- DO 240 I=1,NESP
- WRITE(15) ES(I)
- 240 CONTINUE
- CLOSE(15)
- IDC=IDC+1
- WRITE(6,'(A,F6.2,A)')
- 1'NAICAP DUMPED: ',100.D0/IDN*IDC,' PERCENT COMPLETE'
- ENDIF
- 250 CONTINUE
- RETURN
- END
--- 0 ----
diff -cdN ../src.old//f2c_mopac.c ./f2c_mopac.c
*** ../src.old//f2c_mopac.c
--- ./f2c_mopac.c Fri Jan 27 15:27:35 1995
***************
*** 0 ****
--- 1,38 ----
+ #include
+ #include
+ #include
+ #include
+ #include
+ #include
+ #include
+
+ real etime_(real tim_buf[2])
+ {
+ static char first_call = 1 ;
+ static double start ;
+ struct time tim ;
+ struct date dat ;
+ double hrs, mins, secs, time ;
+
+ gettime( &tim ) ;
+ getdate( &dat ) ;
+ hrs = (double)dat.da_day * 24.0 + (double)tim.ti_hour ;
+ mins = hrs * 60.0 + (double) tim.ti_min ;
+ secs = mins * 60.0 + (double) tim.ti_sec ;
+ time = secs + (double) tim.ti_hund / 100.0 ;
+ if( first_call ){
+ first_call = 0 ;
+ start = time ;
+ }
+ tim_buf[0] = time - start ;
+ tim_buf[1] = 0 ;
+ return time - start ;
+ }
+
+ void fdate_(char *buf, ftnlen len)
+ {
+ time_t t = time(NULL) ;
+ char * p = asctime(localtime(&t)) ;
+
+ memcpy( buf, p, min( len, 24 ) ) ;
+ }
Binary files ../src.old//f77pc and ./f77pc differ
diff -cdN ../src.old//f77pc.c ./f77pc.c
*** ../src.old//f77pc.c
--- ./f77pc.c Thu Jan 26 15:22:15 1995
***************
*** 0 ****
--- 1,102 ----
+ #include
+ #include
+
+ #define F2C "f2c"
+ #define GCC "gcc"
+ #define MAXCMD (31*1024)
+
+ #ifndef EXIT_SUCCESS
+ #define EXIT_SUCCESS 0
+ #endif
+ #ifndef EXIT_FAILURE
+ #define EXIT_FAILURE ~EXIT_SUCCESS
+ #endif
+
+ int
+ FortranFile( char *p )
+ {
+ p += strlen( p ) - 2 ;
+ return strcmp( p, ".f" ) == 0 || strcmp( p, ".F" ) == 0 ;
+ }
+
+ int
+ FortranArg( char *p )
+ {
+ return strcmp ( p, "-A" ) == 0 || strcmp ( p, "-p" ) == 0 ||
+ strncmp( p, "-Nn", 3 ) == 0 || strncmp( p, "-T", 2 ) == 0 ;
+ }
+
+ int
+ CommonArg( char *p )
+ {
+ return strcmp( p, "-g" ) == 0 ;
+ }
+
+ char *
+ MakeCName( char *p )
+ {
+ char *c = malloc( strlen( p ) + 1 ) ;
+
+ strcpy( c, p ) ;
+ c[ strlen( c ) - 1 ] = 'c' ;
+ return c ;
+ }
+
+ int
+ RunCompiler( char **args )
+ {
+ char cmd[ MAXCMD ] = "" ;
+ int i ;
+
+ for( i = 0 ; args[ i ] != NULL ; i++ ){
+ strcat( cmd, args[ i ] ) ;
+ if( args[ i+1 ] != NULL )
+ strcat( cmd, " " ) ;
+ }
+ return system( cmd ) ;
+ }
+
+ int
+ main( int argc, char *argv[] )
+ {
+ char **ftn_fils ;
+ char **ftn_args ;
+ char **fin_args ;
+ int n_ftn_fils = 0 ;
+ int n_ftn_args = 1 ;
+ int n_fin_args = 1 ;
+ int i ;
+
+ if( ( ftn_fils = calloc( sizeof( char * ), argc + 1 ) ) == NULL ||
+ ( ftn_args = calloc( sizeof( char * ), argc + 1 ) ) == NULL ||
+ ( fin_args = calloc( sizeof( char * ), argc + 1 ) ) == NULL ){
+ perror( "Out of memory in f77 driver!\n" ) ;
+ return EXIT_FAILURE ;
+ }
+ ftn_args[0] = F2C ;
+ fin_args[0] = GCC ;
+ for( i = 1 ; i < argc ; i++ ){
+ if( FortranFile( argv[i] ) ){
+ ftn_fils[ n_ftn_fils++ ] = argv[i] ;
+ fin_args[ n_fin_args++ ] = MakeCName( argv[i] ) ;
+ }
+ else if( FortranArg( argv[i] ) ){
+ ftn_args[ n_ftn_args++ ] = argv[i] ;
+ }
+ else if( CommonArg( argv[i] ) ){
+ ftn_args[ n_ftn_args++ ] = argv[i] ;
+ fin_args[ n_fin_args++ ] = argv[i] ;
+ }
+ else {
+ fin_args[ n_fin_args++ ] = argv[i] ;
+ }
+ }
+ for( i = 0 ; i < n_ftn_fils ; i++ ){
+ ftn_args[n_ftn_args] = ftn_fils[i] ;
+ if( RunCompiler( ftn_args ) != 0 ){
+ fprintf( stderr, "Intermediate compiling %s\n", ftn_fils[i] ) ;
+ return EXIT_FAILURE ;
+ }
+ }
+ return RunCompiler( fin_args ) ;
+ }
diff -cdN ../src.old//fdummy.f ./fdummy.f
*** ../src.old//fdummy.f
--- ./fdummy.f Mon Jan 30 15:45:15 1995
***************
*** 0 ****
--- 1,20 ----
+ SUBROUTINE GREENF
+ WRITE(6,10000)
+ RETURN
+ 10000 FORMAT(//
+ .' ************************************************************'
+ .' * GREEN FUNCTIONS I.P. CORRECTION IS NOT INCLUDED, SO *'
+ .' * GREENF WAS IGNORED *'
+ .' ************************************************************'
+ .//)
+ END
+ SUBROUTINE ESP
+ WRITE(6,10000)
+ RETURN
+ 10000 FORMAT(//
+ .' ************************************************************'
+ .' * ELECTROSTATIC POTENTIAL CODE NOT INCLUDED, SO *'
+ .' * ESP WAS IGNORED *'
+ .' ************************************************************'
+ .//)
+ END
diff -cdN ../src.old//ffhpol.f ./ffhpol.f
*** ../src.old//ffhpol.f Tue Apr 20 03:38:14 1993
--- ./ffhpol.f Wed Jan 25 17:26:58 1995
***************
*** 14,20 ****
C
C***********************************************************************
COMMON /CORE / CORE(107)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORS,NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 14,20 ----
C
C***********************************************************************
COMMON /CORE / CORE(107)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORS,NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
***************
*** 41,47 ****
1 DIPE4(3),APOLE4(6),BETAE4(9),GAMME4(6),
2 DIPDP(3),APOLDP(6),BETADP(9),GAMMDP(6),
3 DIP1P(3),DIP1M(3),DIP2P(3),DIP2M(3)
! DIMENSION IPTBD(6)
DATA IPTBD /5,7,4,9,6,8/
C Energy: a.u. to kcal/mole
AUTOKC = 23.061D+00*27.2107D+00
--- 41,47 ----
1 DIPE4(3),APOLE4(6),BETAE4(9),GAMME4(6),
2 DIPDP(3),APOLDP(6),BETADP(9),GAMMDP(6),
3 DIP1P(3),DIP1M(3),DIP2P(3),DIP2M(3)
! DIMENSION IPTBD(6), GRAD(MAXPAR)
DATA IPTBD /5,7,4,9,6,8/
C Energy: a.u. to kcal/mole
AUTOKC = 23.061D+00*27.2107D+00
***************
*** 66,72 ****
WRITE (6,10) EFVAL
10 FORMAT (//' APPLIED ELECTRIC FIELD MAGNITUDE: ',F15.5)
SFE = 1.D00/EFVAL
! WRITE (6,20) 6.74834*ATPOL
20 FORMAT (//' ATOMIC CONTRIBUTION TO THE POLARIZABILITY: ',F15.6,/,
1 ' (IT IS ONLY APPLIED TO THE E4 RESULT)')
C.......................................................................
--- 66,72 ----
WRITE (6,10) EFVAL
10 FORMAT (//' APPLIED ELECTRIC FIELD MAGNITUDE: ',F15.5)
SFE = 1.D00/EFVAL
! WRITE (6,20) 6.74834D0*ATPOL
20 FORMAT (//' ATOMIC CONTRIBUTION TO THE POLARIZABILITY: ',F15.6,/,
1 ' (IT IS ONLY APPLIED TO THE E4 RESULT)')
C.......................................................................
***************
*** 140,146 ****
IVL = (ID*(ID+1))/2
ETERM = 2.5D00*HEAT0 - (4.D00/3.D00)*(HEAT1P + HEAT1M)
1 + (1.D00/12.0D00)*(HEAT2P + HEAT2M)
! APOLE4(IVL) = ETERM*SFE*SFE/AUTOKC + ATPOL*6.74834
C
C BETA
C
--- 140,146 ----
IVL = (ID*(ID+1))/2
ETERM = 2.5D00*HEAT0 - (4.D00/3.D00)*(HEAT1P + HEAT1M)
1 + (1.D00/12.0D00)*(HEAT2P + HEAT2M)
! APOLE4(IVL) = ETERM*SFE*SFE/AUTOKC + ATPOL*6.74834D0
C
C BETA
C
***************
*** 191,199 ****
DO 140 JD = 1,IDM1
HNUCJ = 0.0D00
DO 90 I = 1,NUMAT
! HNUCJ = HNUCJ + EFVAL*GEO(JD,I)*CORE(NAT(I))*51.4257
90 CONTINUE
! HNUCJ = HNUCJ*23.061
DO 100 I = 1,3
EFIELD(I) = 0.0D00
100 CONTINUE
--- 191,199 ----
DO 140 JD = 1,IDM1
HNUCJ = 0.0D00
DO 90 I = 1,NUMAT
! HNUCJ = HNUCJ + EFVAL*GEO(JD,I)*CORE(NAT(I))*51.4257D0
90 CONTINUE
! HNUCJ = HNUCJ*23.061D0
DO 100 I = 1,3
EFIELD(I) = 0.0D00
100 CONTINUE
diff -cdN ../src.old//flepo.f ./flepo.f
*** ../src.old//flepo.f Tue Apr 20 03:38:14 1993
--- ./flepo.f Tue Jan 17 12:25:46 1995
***************
*** 12,18 ****
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MESAGE/ IFLEPO,ISCF
! COMMON /TIME / TIME0
COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4)
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /TIMDMP/ TLEFT, TDUMP
--- 12,21 ----
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MESAGE/ IFLEPO,ISCF
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4)
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /TIMDMP/ TLEFT, TDUMP
***************
*** 141,147 ****
IPRT = 6
TDEL = 0.06D0
NRST = 30
! SFACT = 1.5
DELL = 0.01D0
EINC = 0.3D0
IGG1 = 3
--- 144,150 ----
IPRT = 6
TDEL = 0.06D0
NRST = 30
! SFACT = 1.5D0
DELL = 0.01D0
EINC = 0.3D0
IGG1 = 3
diff -cdN ../src.old//fmat.f ./fmat.f
*** ../src.old//fmat.f Tue Apr 20 03:38:14 1993
--- ./fmat.f Wed Jan 25 16:06:58 1995
***************
*** 1,7 ****
SUBROUTINE FMAT(FMATRX, NREAL, TSCF, TDER, DELDIP, HEAT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120)
DIMENSION FMATRX(*), DELDIP(3,*)
***********************************************************************
*
--- 1,7 ----
SUBROUTINE FMAT(FMATRX, NREAL, TSCF, TDER, DELDIP, HEAT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
DIMENSION FMATRX(*), DELDIP(3,*)
***********************************************************************
*
***************
*** 27,33 ****
COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK)
COMMON /TIMDMP/ TLEFT, TDUMP
COMMON /ATMASS/ ATMASS(NUMATM)
! COMMON /TIME / TIME0
COMMON /CORE / CORE(107)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 27,36 ----
COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK)
COMMON /TIMDMP/ TLEFT, TDUMP
COMMON /ATMASS/ ATMASS(NUMATM)
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /CORE / CORE(107)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
diff -cdN ../src.old//fock2.f ./fock2.f
*** ../src.old//fock2.f Tue Apr 20 03:38:14 1993
--- ./fock2.f Wed Jan 25 17:10:06 1995
***************
*** 3,9 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION F(*), PTOT(*), WJ(*), WK(*), NFIRST(*), NMIDLE(*),
! 1 NLAST(*), P(*), W(*)
DOUBLE PRECISION WJ,WK
C***********************************************************************
C
--- 3,9 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION F(*), PTOT(*), WJ(*), WK(*), NFIRST(*), NMIDLE(*),
! 1 NLAST(*), P(*), W(*), NAT(*)
DOUBLE PRECISION WJ,WK
C***********************************************************************
C
diff -cdN ../src.old//force.dat ./force.dat
*** ../src.old//force.dat
--- ./force.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,65 ----
+ FORCE
+ TEST FOR FORCE CALCULATION
+ ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210, 1215, 1490, 2114, 3256, 3302.
+ H 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0009
+ C 1.106143 1 0.000000 0 0.000000 0 1 0 0 0.2920
+ H 1.106078 1 113.047446 1 0.000000 0 2 1 0 -0.0008
+ O 1.216552 1 123.459523 1 180.002569 1 2 1 3 -0.2903
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ T=3 FORCE NOINTER NOXYZ SYMMETRY
+ FORCE CALCULATION OF FORMALDEHYDE
+ HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
+ C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
+ H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
+ O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902
+ XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+
+ t=1h RESTART FORCE NOINTER NOXYZ SYMMETRY
+ FORCE CALCULATION OF FORMALDEHYDE
+ HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
+ C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
+ H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
+ O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902
+ XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+
+ FORCE ISOTOPE thermo(298,298) rot=5
+ FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
+ HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ C 1.479146 1 0.000000 0 0.000000 0 1 0 0
+ H 1.109475 1 111.328433 1 0.000000 0 2 1 0
+ H 1.109470 1 111.753160 1 120.288410 1 2 1 3
+ H 1.109843 1 110.103163 1 240.205278 1 2 1 3
+ H 1.082055 1 121.214083 1 38.110989 1 1 2 3
+ H 1.081797 1 121.521232 1 217.450268 1 1 2 3
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ T=40 FORCE
+ FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
+ HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ C 1.479146 1 0.000000 0 0.000000 0 1 0 0
+ H 1.109475 1 111.328433 1 0.000000 0 2 1 0
+ H 1.109470 1 111.753160 1 120.288410 1 2 1 3
+ H 1.109843 1 110.103163 1 240.205278 1 2 1 3
+ H 1.082055 1 121.214083 1 38.110989 1 1 2 3
+ H 1.081797 1 121.521232 1 217.450268 1 1 2 3
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ t=1d RESTART FORCE
+ FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
+ HIGHEST FREQUENCY SHOULD BE 3450 +/-1.0 CM(-1)
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ C 1.479146 1 0.000000 0 0.000000 0 1 0 0
+ H 1.109475 1 111.328433 1 0.000000 0 2 1 0
+ H 1.109470 1 111.753160 1 120.288410 1 2 1 3
+ H 1.109843 1 110.103163 1 240.205278 1 2 1 3
+ H 1.082055 1 121.214083 1 38.110989 1 1 2 3
+ H 1.081797 1 121.521232 1 217.450268 1 1 2 3
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
diff -cdN ../src.old//force.f ./force.f
*** ../src.old//force.f Tue Apr 20 03:38:14 1993
--- ./force.f Wed Jan 25 16:06:44 1995
***************
*** 14,22 ****
COMMON /ELEMTS/ ELEMNT(107)
COMMON /LAST / LAST
COMMON /MESAGE/ IFLEPO,ISCF
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120)
COMMON /SIMBOL/ SIMBOL(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /COORD / COORD(3,NUMATM)
***********************************************************************
*
--- 14,22 ----
COMMON /ELEMTS/ ELEMNT(107)
COMMON /LAST / LAST
COMMON /MESAGE/ IFLEPO,ISCF
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SIMBOL/ SIMBOL(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /COORD / COORD(3,NUMATM)
***********************************************************************
*
diff -cdN ../src.old//freqcy.f ./freqcy.f
*** ../src.old//freqcy.f Tue Apr 20 03:38:16 1993
--- ./freqcy.f Wed Jan 25 17:22:27 1995
***************
*** 17,28 ****
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /NLLCOM/ FMAT2D(2*MAXPAR**2), VEC(MAXPAR**2)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120)
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /KEYWRD/ KEYWRD
COMMON /SCRACH/ OLDF(MAXPAR**2)
CHARACTER KEYWRD*241
DIMENSION WTMASS(MAXPAR), SHIFT(6), SEC(MAXPAR**2)
EQUIVALENCE (SEC,OLDF)
SAVE FACT
DATA FACT/6.023D23/
--- 17,32 ----
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /NLLCOM/ FMAT2D(2*MAXPAR**2), VEC(MAXPAR**2)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /KEYWRD/ KEYWRD
COMMON /SCRACH/ OLDF(MAXPAR**2)
+ COMMON /WORK1 / DUMMY1(NPULAY*4), DUMMY2(NPULAY*2),
+ . DUMMY3(NPULAY*2), ALBAND(NPULAY*13)
+
CHARACTER KEYWRD*241
DIMENSION WTMASS(MAXPAR), SHIFT(6), SEC(MAXPAR**2)
+ COMPLEX SEC, VEC
EQUIVALENCE (SEC,OLDF)
SAVE FACT
DATA FACT/6.023D23/
diff -cdN ../src.old//geometry.dat ./geometry.dat
*** ../src.old//geometry.dat
--- ./geometry.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,232 ----
+ SYMMETRY geo-ok ef
+ GEOMETRY OPTIMIZATION OF C2H4 USING EIGENVECTOR FOLLOWING
+ FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL USING 9 SCF'S
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 0.700000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+
+ GEOMETRY OPTIMIZATION OF CH3 USING DFP (NON-VARIATIONALLY OPTIMIZED)
+ HEAT OF FORMATION SHOULD BE 25.796
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 1 0.000000 0 0.000000 0 0 0 0
+ H 1.400000 1 110.000000 1 0.000000 0 1 2 0
+ H 1.200000 1 120.000000 0 180.000000 0 1 2 3
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ NLLSQ SYMMETRY DUMP=6
+ GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
+ FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 24 SCF'S
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ PRECISE SYMMETRY
+ REACTION PATH, C=O STRETCH
+ HEAT OF FORMATION SHOULD BE -32.88, -32.87, -32.65, -32.18, -30.56, -28.12
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
+ C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
+ H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
+ O 1.216533 -1 123.529882 1 180.000000 0 3 2 4 -0.2902
+ XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+
+ 1.22 1.23 1.24 1.26 1.28
+
+ BAR=0.05 SADDLE
+ SADDLE CALCULATION, CH2O - HCOH
+ FINAL HEAT OF FORMATION SHOULD BE MORE THAN 75 KCAL/MOL
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904
+ C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921
+ H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008
+ H 1.305403 1 80.509198 1 180.014148 1 3 2 1 -0.0008
+ XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115
+ C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071
+ H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137
+ H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181
+ XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ XYZ BAR=0.2 SADDLE
+ SADDLE CALCULATION, CH2O - HCOH
+ Heat of formation should be 75.7 Kcal/mol, gradient: < 10.
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904
+ C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921
+ H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008
+ H 1.305403 1 100.509198 1 180.014148 1 3 2 1 -0.0008
+ XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115
+ C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071
+ H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137
+ H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181
+ XX 0.938000 1 116.447661 1 180.000000 1 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ PRECISE SYMMETRY POINT=6 STEP=0.01
+ REACTION PATH, C=O STRETCH
+ HEAT OF FORMATION SHOULD BE -32.83, -32.87, -32.65, -32.18, -31.48, -30.56
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
+ C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
+ H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
+ O 1.21 -1 123.529882 1 180.000000 0 3 2 4 -0.2902
+ XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+
+ SYMMETRY STEP1=0.02 STEP2=1.0 POINT1=10 POINT2=11
+ REACTION PATH, C=O STRETCH
+
+ O
+ C 1.2 1
+ H 0.9 -1 117 -1
+ H 0.9 0 130 0 180 0 2 1 3
+
+ 3 1 4
+ 3 2 4
+
+ T=0.7 SYMMETRY
+ GEOMETRY OPTIMIZATION OF C2H4 USING DFP
+
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ t=1h RESTART SYMMETRY
+ GEOMETRY OPTIMIZATION OF C2H4 USING DFP
+ FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 8 SCF'S
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ T=3 NLLSQ SYMMETRY
+ GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
+
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ t=1d RESTART NLLSQ SYMMETRY
+ GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
+ FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ T=1.5 SIGMA SYMMETRY
+ GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
+ (SHOULD TAKE ABOUT 12 SCF CALCULATIONS)
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ RESTART SIGMA SYMMETRY t=60m
+ GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
+ FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL 13 SCF CALC'NS
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
+ C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
+ H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
+ H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
+ H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
+ H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 3, 1, 4,
+ 3, 1, 5,
+ 3, 1, 6,
+ 3, 2, 4,
+ 3, 2, 5,
+ 3, 2, 6,
+
+ IRC=1 DRC=3.0 T=30 KINETIC=10
+ DRC/IRC STARTING FROM INITIAL GEOMETRY
+
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902
+ H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302
+ H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301
+ H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ RESTART DRC=3 T=10
+ DRC/IRC STARTING FROM INITIAL GEOMETRY
+
+ C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902
+ H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302
+ H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301
+ H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+
diff -cdN ../src.old//geout.f ./geout.f
*** ../src.old//geout.f Tue Apr 20 03:38:16 1993
--- ./geout.f Tue Jan 17 15:32:32 1995
***************
*** 7,13 ****
* FROM ANY POINT IN THE PROGRAM AND DOES NOT AFFECT ANYTHING.
*
**********************************************************************
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,XPARAM(MAXPAR)
--- 7,13 ----
* FROM ANY POINT IN THE PROGRAM AND DOES NOT AFFECT ANYTHING.
*
**********************************************************************
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,XPARAM(MAXPAR)
diff -cdN ../src.old//geoutg.f ./geoutg.f
*** ../src.old//geoutg.f Tue Apr 20 03:38:16 1993
--- ./geoutg.f Tue Jan 17 15:32:27 1995
***************
*** 7,13 ****
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM)
************************************************************************
*
* GEOUTG WRITES OUT THE GEOMETRY IN GAUSSIAN-8X STYLE
--- 7,13 ----
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
************************************************************************
*
* GEOUTG WRITES OUT THE GEOMETRY IN GAUSSIAN-8X STYLE
diff -cdN ../src.old//getgeo.f ./getgeo.f
*** ../src.old//getgeo.f Tue Apr 20 03:38:16 1993
--- ./getgeo.f Thu Jan 26 09:53:40 1995
***************
*** 27,33 ****
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /KEYWRD/ KEYWRD
! DIMENSION ISTART(40), XYZ(3,NUMATM), VALUE(4)
LOGICAL LEADSP, IRCDRC
CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1
CHARACTER ELEMNT(107)*2, LINE*80, SPACE*1, NINE*1,ZERO*1,
--- 27,33 ----
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /KEYWRD/ KEYWRD
! DIMENSION ISTART(40), XYZ(3,NUMATM), VALUE(40)
LOGICAL LEADSP, IRCDRC
CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1
CHARACTER ELEMNT(107)*2, LINE*80, SPACE*1, NINE*1,ZERO*1,
diff -cdN ../src.old//gover.f ./gover.f
*** ../src.old//gover.f Tue Apr 20 03:38:16 1993
--- ./gover.f Tue Jan 17 15:01:13 1995
***************
*** 79,92 ****
IF((ADB*R).LT.90.D0) THEN
ABN=1.0D0
GO TO(50,10,20,30),IS
! 10 ABN=2.*TOMB*Z(I,K)*SQRT(Z(J,L))/AMB
GO TO 50
! 20 ABN=-2.*TOMB*Z(J,L)*SQRT(Z(I,K))/AMB
GO TO 50
30 ABN=-ADB*TOMB
IF(NAT.EQ.NBT) ABN=ABN+0.5D0
40 ABN=4.0D0*ABN*SQRT(APB)/AMB
! 50 S(K,L)=SQRT((2.*SQRT(APB)/AMB)**3)*EXP(-ADB*R)*ABN
ENDIF
60 CONTINUE
SG(KA,KB)=0.0D0
--- 79,93 ----
IF((ADB*R).LT.90.D0) THEN
ABN=1.0D0
GO TO(50,10,20,30),IS
! 10 ABN=2.D0*TOMB*Z(I,K)*SQRT(Z(J,L))/AMB
GO TO 50
! 20 ABN=-2.D0*TOMB*Z(J,L)*SQRT(Z(I,K))/AMB
GO TO 50
30 ABN=-ADB*TOMB
IF(NAT.EQ.NBT) ABN=ABN+0.5D0
40 ABN=4.0D0*ABN*SQRT(APB)/AMB
! 50 S(K,L)=SQRT((2.D0*SQRT(APB)/AMB)**3)*EXP(-ADB*R)*
! . ABN
ENDIF
60 CONTINUE
SG(KA,KB)=0.0D0
diff -cdN ../src.old//greenf.f ./greenf.f
*** ../src.old//greenf.f Tue Apr 20 03:38:16 1993
--- ./greenf.f Mon Jan 30 15:39:10 1995
***************
*** 12,17 ****
--- 12,18 ----
COMMON/DOD1/NMUX,LM6,LM7
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
+ *
IW=6
WRITE(IW,10)
10 FORMAT(///)
***************
*** 105,111 ****
* NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,NCLOSE,NOPEN,
* NDUMY,FRACT
CHARACTER LINE*80
! DIMENSION VALUE(3)
NRA=6
NAMB=NORBS-NCLOSE
READ(5,'(A)') LINE
--- 106,112 ----
* NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,NCLOSE,NOPEN,
* NDUMY,FRACT
CHARACTER LINE*80
! DIMENSION VALUE(40)
NRA=6
NAMB=NORBS-NCLOSE
READ(5,'(A)') LINE
***************
*** 149,156 ****
COMMON/WMATRX/W(N2ELEC),WK(N2ELEC)
COMMON/CIPARM/ICI1,ICI2,IOUT2
COMMON/DOD1/NMUX,LM6,LM7
! PARAMETER (IGREEN=600000)
! COMMON/FMCOM/X(600000)
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
IF(MEMORY.GT.IGREEN)THEN
--- 150,156 ----
COMMON/WMATRX/W(N2ELEC),WK(N2ELEC)
COMMON/CIPARM/ICI1,ICI2,IOUT2
COMMON/DOD1/NMUX,LM6,LM7
! COMMON/FMCOM/X(IGREEN)
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
IF(MEMORY.GT.IGREEN)THEN
***************
*** 657,663 ****
GO TO 170
190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))*
1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/
! 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N)))
200 CONTINUE
AS1=-AS1
DO 400 M=KYR1,KYR2
--- 657,663 ----
GO TO 170
190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))*
1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/
! 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N)))
200 CONTINUE
AS1=-AS1
DO 400 M=KYR1,KYR2
***************
*** 948,954 ****
C=================================================================
C
SUBROUTINE CSUM(P,NDIS,EP)
! IMPLICIT REAL*8(A-H,O-Z)
************************************************************
* CALCULATION 'CI' VALUES FOR GREEN'S FUNCTION METHOD *
* SUBROUTINE WRITTEN BY DR. DAVID DANOVICH, DEPARTMENT OF *
--- 948,954 ----
C=================================================================
C
SUBROUTINE CSUM(P,NDIS,EP)
! IMPLICIT DOUBLE PRECISION (A-H,O-Z)
************************************************************
* CALCULATION 'CI' VALUES FOR GREEN'S FUNCTION METHOD *
* SUBROUTINE WRITTEN BY DR. DAVID DANOVICH, DEPARTMENT OF *
***************
*** 958,964 ****
INCLUDE 'SIZES'
DIMENSION P(*)
COMMON/DOD/ITL(200),IT(200)
! COMMON/VECTOR/C(MORB2),EIG(MAXORB)
COMMON/PEREM/NYR,IY,IGGV,IGGW
COMMON/CSUC/CS1,CS2,CS3,CS4,CS5,CS6
KYR2=NYR+IGGV
--- 958,964 ----
INCLUDE 'SIZES'
DIMENSION P(*)
COMMON/DOD/ITL(200),IT(200)
! COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGBET(MAXORB)
COMMON/PEREM/NYR,IY,IGGV,IGGW
COMMON/CSUC/CS1,CS2,CS3,CS4,CS5,CS6
KYR2=NYR+IGGV
***************
*** 1979,1985 ****
COMMON/DSMD/DS1,DS2,DS3,DS4,DS5,DS6
COMMON/SUMA/SU2R,EPS,SUM1,SUM2
COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB)
! DIMENSION VALUE(10)
CHARACTER LINE*80
WRITE(6,1) INTSO,NORBS
1 FORMAT(//5X,'number of nonzero integrals =',I10,5X,
--- 1979,1985 ----
COMMON/DSMD/DS1,DS2,DS3,DS4,DS5,DS6
COMMON/SUMA/SU2R,EPS,SUM1,SUM2
COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB)
! DIMENSION VALUE(40)
CHARACTER LINE*80
WRITE(6,1) INTSO,NORBS
1 FORMAT(//5X,'number of nonzero integrals =',I10,5X,
diff -cdN ../src.old//grid.f ./grid.f
*** ../src.old//grid.f Tue Apr 20 03:38:16 1993
--- ./grid.f Tue Jan 17 15:32:21 1995
***************
*** 24,30 ****
* 6. Write out UNIMAP irregular data UMP.DAT
*
************************************************************************
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /GRAVEC/ COSINE
--- 24,30 ----
* 6. Write out UNIMAP irregular data UMP.DAT
*
************************************************************************
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /GRAVEC/ COSINE
***************
*** 104,111 ****
C THESE PARAMETERS NEED TO BE DUMPED IN '.RES'
CURRT1=START1
CURRT2=START2
! IONE=-1.D0
! CPUTOT=0.0
IJLP=0
ILP=1
JLP=1
--- 104,111 ----
C THESE PARAMETERS NEED TO BE DUMPED IN '.RES'
CURRT1=START1
CURRT2=START2
! IONE=-1
! CPUTOT=0.0D0
IJLP=0
ILP=1
JLP=1
***************
*** 170,176 ****
WRITE(12,'(/'' TOTAL CPU TIME IN FLEPO : '',F10.3/)') CPUTOT
C
C WRITE OUT THE GRIDS
! IONE=1.D0
ILOOP=1
JLOOP1=1
DO 50 IJ=1,NPTS1*NPTS2
--- 170,176 ----
WRITE(12,'(/'' TOTAL CPU TIME IN FLEPO : '',F10.3/)') CPUTOT
C
C WRITE OUT THE GRIDS
! IONE=1
ILOOP=1
JLOOP1=1
DO 50 IJ=1,NPTS1*NPTS2
diff -cdN ../src.old//hqrii.f ./hqrii.f
*** ../src.old//hqrii.f Tue Apr 20 03:38:16 1993
--- ./hqrii.f Tue Jan 17 12:30:38 1995
***************
*** 44,50 ****
KP1=K+1
KRANK=KRANK+K
W(2,K)=A(KRANK)
! SUM=0.
JRANK=KRANK
DO 10 J=KP1,N
W(2,J)=A(JRANK+K)
--- 44,50 ----
KP1=K+1
KRANK=KRANK+K
W(2,K)=A(KRANK)
! SUM=0.D0
JRANK=KRANK
DO 10 J=KP1,N
W(2,J)=A(JRANK+K)
diff -cdN ../src.old//initsv.f ./initsv.f
*** ../src.old//initsv.f Tue Apr 20 03:38:16 1993
--- ./initsv.f Thu Mar 9 18:02:32 1995
***************
*** 1,11 ****
SUBROUTINE INITSV (INDEPS)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON / SOLV / FEPSI,RDS,DISEX2,NSPA,NPS,NPS2,NDEN,
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 1,12 ----
SUBROUTINE INITSV (INDEPS)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON / SOLV / FEPSI,RDS,DISEX2,NSPA,NPSX,NPS2X,NDEN,
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM)
! x /SOLVPS/ NPS, NPS2
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
***************
*** 37,51 ****
EPSI=READA(KEYWRD,INDEPS)
FEPSI=(EPSI-1.D0)/(EPSI+0.5D0)
NPS=0
NDEN=3*NORBS-2*NUMAT
MAXNPS=SQRT(2*LENAB2+0.251)-NDEN-0.5
MAXNPS=MIN(MAXNPS,LENABC)
! WRITE(IW,*) 'MAXIMUM NUMBER OF SEGMENTS ALLOWED:',MAXNPS
IF ((NDEN*(NDEN+1))/2 .GT. LENAB2) THEN
WRITE(IW,*) 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM'
STOP 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM'
ENDIF
! RSOLV=1.
INRSOL=INDEX(KEYWRD,'RSOLV=')
IF (INRSOL .NE. 0) THEN
RSOLV=READA(KEYWRD,INRSOL)
--- 38,53 ----
EPSI=READA(KEYWRD,INDEPS)
FEPSI=(EPSI-1.D0)/(EPSI+0.5D0)
NPS=0
+ IW=6
NDEN=3*NORBS-2*NUMAT
MAXNPS=SQRT(2*LENAB2+0.251)-NDEN-0.5
MAXNPS=MIN(MAXNPS,LENABC)
! * WRITE(IW,*) 'MAXIMUM NUMBER OF SEGMENTS ALLOWED:',MAXNPS
IF ((NDEN*(NDEN+1))/2 .GT. LENAB2) THEN
WRITE(IW,*) 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM'
STOP 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM'
ENDIF
! RSOLV=1.D0
INRSOL=INDEX(KEYWRD,'RSOLV=')
IF (INRSOL .NE. 0) THEN
RSOLV=READA(KEYWRD,INRSOL)
diff -cdN ../src.old//interp.f ./interp.f
*** ../src.old//interp.f Tue Apr 20 03:38:16 1993
--- ./interp.f Tue Jan 17 15:03:00 1995
***************
*** 81,87 ****
DO 90 J=1,N
90 VEC(I,J)=CP(I,J)
EOLD=E
! XOLD=1.0
MODE=2
RETURN
C
--- 81,87 ----
DO 90 J=1,N
90 VEC(I,J)=CP(I,J)
EOLD=E
! XOLD=1.0D0
MODE=2
RETURN
C
***************
*** 286,292 ****
DO 550 K=1,MINPQ
CK=COS(XNOW*THETA(K))
SK=SIN(XNOW*THETA(K))
! IF(DEBUG)WRITE(6,'('' ROTATION ANGLE:'',F12.4)')SK*57.29578
DO 540 I=1,N
CP(I,K) =CK*VEC(I,K)-SK*VEC(I,NP+K)
540 CP(I,NP+K)=SK*VEC(I,K)+CK*VEC(I,NP+K)
--- 286,292 ----
DO 550 K=1,MINPQ
CK=COS(XNOW*THETA(K))
SK=SIN(XNOW*THETA(K))
! IF(DEBUG)WRITE(6,'('' ROTATION ANGLE:'',F12.4)')SK*57.29578D0
DO 540 I=1,N
CP(I,K) =CK*VEC(I,K)-SK*VEC(I,NP+K)
540 CP(I,NP+K)=SK*VEC(I,K)+CK*VEC(I,NP+K)
***************
*** 305,311 ****
580 ROLD=XOLD*THETA(1)*57.29578D0
RNOW=XNOW*THETA(1)*57.29578D0
RMIN=XMIN*THETA(1)*57.29578D0
! IF(DEBUG)WRITE(6,600) XOLD,EOLD*23.061,DEOLD,ROLD
1, XNOW,ENOW*23.061D0,DENOW,RNOW
2, XMIN,EMIN*23.061D0,DEMIN,RMIN
EOLD=ENOW
--- 305,311 ----
580 ROLD=XOLD*THETA(1)*57.29578D0
RNOW=XNOW*THETA(1)*57.29578D0
RMIN=XMIN*THETA(1)*57.29578D0
! IF(DEBUG)WRITE(6,600) XOLD,EOLD*23.061D0,DEOLD,ROLD
1, XNOW,ENOW*23.061D0,DENOW,RNOW
2, XMIN,EMIN*23.061D0,DEMIN,RMIN
EOLD=ENOW
***************
*** 388,394 ****
C SKIP INTERVAL IF PNTS ARE TOO CLOSE TOGETHER
C
IF(DX.LE.CLOSE) GO TO 110
! X1=0.0
IF(K.EQ.1) X1=XSTART-X(1)
X2=DX
IF(K.EQ.N1) X2=XSTOP-X(N1)
--- 388,394 ----
C SKIP INTERVAL IF PNTS ARE TOO CLOSE TOGETHER
C
IF(DX.LE.CLOSE) GO TO 110
! X1=0.0D0
IF(K.EQ.1) X1=XSTART-X(1)
X2=DX
IF(K.EQ.N1) X2=XSTOP-X(N1)
***************
*** 419,425 ****
C CUBIC IS DOMINATED BY QUADRATIC TERM
C
60 R=AC3/BB
! XK=-(((0.039063*R+0.0625)*R+0.125)*R+0.5)*C/B
70 IF(XK.LT.X1.OR.XK.GT.X2) GO TO 90
80 FM=((A*XK+B)*XK+C)*XK+F(K)
IF(FM.GT.FMIN) GO TO 90
--- 419,425 ----
C CUBIC IS DOMINATED BY QUADRATIC TERM
C
60 R=AC3/BB
! XK=-(((0.039063D0*R+0.0625D0)*R+0.125D0)*R+0.5D0)*C/B
70 IF(XK.LT.X1.OR.XK.GT.X2) GO TO 90
80 FM=((A*XK+B)*XK+C)*XK+F(K)
IF(FM.GT.FMIN) GO TO 90
***************
*** 717,723 ****
*
*
************************************************************************
! D=1.0
NK=-N
DO 180 K=1,N
NK=NK+N
--- 717,723 ----
*
*
************************************************************************
! D=1.0D0
NK=-N
DO 180 K=1,N
NK=NK+N
***************
*** 756,762 ****
A(JK)=A(JI)
70 A(JI)=HOLO
80 IF (ABS(BIGA)-TOL) 90,100,100
! 90 D=0.0
RETURN
100 DO 120 I=1,N
IF (I-K) 110,120,110
--- 756,762 ----
A(JK)=A(JI)
70 A(JI)=HOLO
80 IF (ABS(BIGA)-TOL) 90,100,100
! 90 D=0.0D0
RETURN
100 DO 120 I=1,N
IF (I-K) 110,120,110
***************
*** 780,786 ****
160 A(KJ)=A(KJ)/BIGA
170 CONTINUE
D=MIN(D*BIGA,1.D10)
! A(KK)=1.0/BIGA
180 CONTINUE
K=N
190 K=K-1
--- 780,786 ----
160 A(KJ)=A(KJ)/BIGA
170 CONTINUE
D=MIN(D*BIGA,1.D10)
! A(KK)=1.0D0/BIGA
180 CONTINUE
K=N
190 K=K-1
diff -cdN ../src.old//iter.f ./iter.f
*** ../src.old//iter.f Tue Apr 20 03:38:16 1993
--- ./iter.f Tue Jan 17 12:33:48 1995
***************
*** 15,21 ****
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /NUMCAL/ NUMCAL
COMMON /SCFTYP/ EMIN, LIMSCF
! COMMON /TIME / TIME0
LOGICAL FULSCF, RAND, LIMSCF
DOUBLE PRECISION WJ, WK
C***********************************************************************
--- 15,24 ----
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /NUMCAL/ NUMCAL
COMMON /SCFTYP/ EMIN, LIMSCF
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
LOGICAL FULSCF, RAND, LIMSCF
DOUBLE PRECISION WJ, WK
C***********************************************************************
***************
*** 466,472 ****
170 FB(L)=H(L)+SHIFTB*PB(L)
180 FB(L)=FB(L)-SHIFTB
ELSEIF (RAND.AND.LAST.EQ.0.AND.NITER.LT.2.AND.FULSCF)THEN
! RANDOM=0.001
DO 190 I=1,LINEAR
RANDOM=-RANDOM
190 FB(I)=H(I)+RANDOM
--- 469,475 ----
170 FB(L)=H(L)+SHIFTB*PB(L)
180 FB(L)=FB(L)-SHIFTB
ELSEIF (RAND.AND.LAST.EQ.0.AND.NITER.LT.2.AND.FULSCF)THEN
! RANDOM=0.001D0
DO 190 I=1,LINEAR
RANDOM=-RANDOM
190 FB(I)=H(I)+RANDOM
***************
*** 632,638 ****
1 WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY '',
2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF
close (6)
! OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND')
ENDIF
IF(INCITR)EOLD=ESCF
************************************************************************
--- 635,647 ----
1 WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY '',
2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF
close (6)
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND')
! OPEN(UNIT=6,FILE=GETNAM('FOR006'))
! 9990 read (6,'()',end=9999)
! goto 9990
! 9999 continue
! C ***************************** at 1994-05-25 *****
ENDIF
IF(INCITR)EOLD=ESCF
************************************************************************
***************
*** 834,840 ****
C# CALL TIMER('AFTER MECI')
EE=EE+SUM
IF(PRTPL)THEN
! ESCF=(EE+ENUCLR)*23.061 +ATHEAT
WRITE(6,'(27X,''AFTER MECI, ENERGY '',F14.7)')ESCF
ENDIF
ENDIF
--- 843,849 ----
C# CALL TIMER('AFTER MECI')
EE=EE+SUM
IF(PRTPL)THEN
! ESCF=(EE+ENUCLR)*23.061D0+ATHEAT
WRITE(6,'(27X,''AFTER MECI, ENERGY '',F14.7)')ESCF
ENDIF
ENDIF
diff -cdN ../src.old//jcarin.f ./jcarin.f
*** ../src.old//jcarin.f Tue Apr 20 03:38:16 1993
--- ./jcarin.f Tue Jan 17 15:32:14 1995
***************
*** 18,24 ****
3 /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, YPARAM(MAXPAR)
4 /EULER / TVEC(3,3),ID
5 /UCELL / L1L,L2L,L3L,L1U,L2U,L3U
! 6 /GEOM / GEO(3,NUMATM)
DIMENSION COORD(3,*),XPARAM(*),B(NVAR,*), COOLD(3,NUMATM*27)
LOGICAL PRECI
C
--- 18,24 ----
3 /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, YPARAM(MAXPAR)
4 /EULER / TVEC(3,3),ID
5 /UCELL / L1L,L2L,L3L,L1U,L2U,L3U
! 6 /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
DIMENSION COORD(3,*),XPARAM(*),B(NVAR,*), COOLD(3,NUMATM*27)
LOGICAL PRECI
C
diff -cdN ../src.old//keys.dat ./keys.dat
*** ../src.old//keys.dat
--- ./keys.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,50 ----
+ 1SCF C.I.=2 MECI LARGE VECTORS DENSITY & HCORE FOCK ENPART ITRY=40
+ MULLIK LOCAL PI BONDS 1electron DEBUG GRADIENTS COMPFG denout
+ CALCULATED HEAT OF FORMATION SHOULD BE = -32.995 KCAL
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0009
+ C 1.106060 1 180.000000 0 180.000000 0 2 1 0 0.2921
+ H 1.106071 1 112.948031 1 180.000000 0 3 2 1 -0.0010
+ O 1.216607 1 123.532498 1 180.000000 0 3 2 4 -0.2902
+ XX 0.978174 1 118.749470 1 180.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 1SCF T=23M GRADIENTS MOLDAT PL EIGS ITER TIMES C.I.=3 MECI VECTORS ENPART +
+ setup=mnrsk3.key DEBUG large
+ 1SCF - TEST MNDO CALCULATION OF FORMALDEHYDE +large
+ CALCULATED HEAT OF FORMATION SHOULD BE = -39.819 KCAL
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0033
+ C 1.1038875 1 0.000000 0 0.000000 0 1 0 0 0.2397
+ H 1.1038853 1 113.887246 1 0.000000 0 2 1 0 0.0033
+ O 1.2268927 1 123.055522 1 -179.999565 1 2 1 3 -0.2463
+
+ SPIN LOCAL ENPART UHF TRIPLET
+ 1SCF - UHF TRIPLET TEST MNDO CALCULATION OF FORMALDEHYDE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 15.712
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 0.1199
+ C 1.087803 1 180.000000 0 180.000000 0 2 1 0 -0.1975
+ H 1.086619 1 121.677600 1 -179.315636 1 3 2 1 0.1190
+ O 1.298843 1 119.396428 1 177.755070 1 3 2 4 -0.0413
+ XX 0.960000 1 117.708168 1 179.427042 1 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ 0scf aigout symmetry
+ Formaldehyde
+ Verify that Gaussian Z-matrix is correct in the output
+ o
+ c 1.2 1
+ h 1.1 1 120 1
+ h 1.1 0 120 0 180 0 2 1 3
+
+ 3 1 4
+ 3 2 4
+
+ POLAR DEBUG ANALYT GNORM=0.02 T=30M LINMIN EXTERNAL=PARAS.DAT PM3 &
+ graph search dep
+ External param's turn PM3 into AM1 HEAT: -31.4977
+ XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0011
+ C 1.106118 1 180.000000 0 180.000000 0 2 1 0 0.2923
+ H 1.106135 1 112.894927 1 180.000000 0 3 2 1 -0.0011
+ O 1.216395 1 123.560741 1 180.000000 0 3 2 4 -0.2901
+ XX 2.166435 0 150.770198 0 0.000000 0 3 2 4
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
diff -cdN ../src.old//labels.log ./labels.log
*** ../src.old//labels.log Fri Apr 2 01:57:32 1993
--- ./labels.log
***************
*** 1,37 ****
- This is TeX, C Version 3.14t3 (format=lplain 92.3.26) 2 APR 1993 08:57
- **labels.tex
- (labels.tex
- LaTeX Version 2.09 <7 Dec 1989>
- (/usr/local/lib/tex/inputs/jjps.sty
- Document Style `letter' <20 Sep 88>.
- \longindentation=\dimen99
- \indentedwidth=\dimen100
- \labelcount=\count79
- )
- Overfull \hbox (249.2949pt too wide) in paragraph at lines 20--21
- [][]
-
- \hbox(794.96988+0.0)x365.0
- .\hbox(0.0+0.0)x0.0
- .\hbox(794.96988+0.0)x614.2949, glue set 578.15991fil
- ..\glue 36.135
- ..\hbox(808.49876+0.0)x0.0
- ...\hbox(103.86638+0.0)x0.0, glue set - 221.96324fil, shifted -704.63239 []
- ..\glue 0.0 plus 1.0fil minus 1.0fil
- .\penalty 10000
- .\glue(\parfillskip) 0.0 plus 1.0fil
- .\glue(\rightskip) 0.0
-
- [1
-
- ] [2] )
- Here is how much of TeX's memory you used:
- 86 strings out of 4463
- 750 string characters out of 63241
- 24947 words of memory out of 262141
- 2049 multiletter control sequences out of 9500
- 19297 words of font info for 73 fonts, out of 72000 for 255
- 14 hyphenation exceptions out of 607
- 11i,7n,10p,160b,163s stack positions out of 300i,40n,60p,3000b,4000s
-
- Output written on labels.dvi (2 pages, 680 bytes).
--- 0 ----
diff -cdN ../src.old//linmin.f ./linmin.f
*** ../src.old//linmin.f Tue Apr 20 03:38:16 1993
--- ./linmin.f Wed Jan 25 17:26:00 1995
***************
*** 1,7 ****
SUBROUTINE LINMIN(XPARAM,ALPHA,PVECT,NVAR,FUNCT,OKF,IC, DOTT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! DIMENSION XPARAM(NVAR),PVECT(NVAR)
COMMON /GRAVEC/ COSINE
COMMON /NUMCAL/ NUMCAL
C*********************************************************************
--- 1,7 ----
SUBROUTINE LINMIN(XPARAM,ALPHA,PVECT,NVAR,FUNCT,OKF,IC, DOTT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! DIMENSION XPARAM(NVAR),PVECT(NVAR),GRAD(MAXPAR)
COMMON /GRAVEC/ COSINE
COMMON /NUMCAL/ NUMCAL
C*********************************************************************
***************
*** 57,63 ****
ALPHA=1.D0
DELTA1 = 0.00005D0
DELTA2 = 0.00001D0
! IF(INDEX(KEYWRD,'PREC') .NE. 0) DELTA1=0.0000005
MAXLIN=30
ENDIF
COSINE=99.99D0
--- 57,63 ----
ALPHA=1.D0
DELTA1 = 0.00005D0
DELTA2 = 0.00001D0
! IF(INDEX(KEYWRD,'PREC') .NE. 0) DELTA1=0.0000005D0
MAXLIN=30
ENDIF
COSINE=99.99D0
***************
*** 161,173 ****
GO TO 80
70 ALPHA=3.0D00*VT(LEFT)-2.0D00*VT(CENTER)
80 S=ALPHA-ALPOLD
! IF (ABS(S).GT.XMAXM) S=SIGN(XMAXM,S)*(1+0.01*(XMAXM/S))
ALPHA=S+ALPOLD
GO TO 100
90 ALPHA=-BETA/(2.0D00*ALPHA)
S=ALPHA-ALPOLD
XXM=2.0D00*XMAXM
! IF (ABS(S).GT.XXM) S=SIGN(XXM,S)*(1+0.01*(XXM/S))
ALPHA=S+ALPOLD
100 CONTINUE
C
--- 161,173 ----
GO TO 80
70 ALPHA=3.0D00*VT(LEFT)-2.0D00*VT(CENTER)
80 S=ALPHA-ALPOLD
! IF (ABS(S).GT.XMAXM) S=SIGN(XMAXM,S)*(1+0.01D0*(XMAXM/S))
ALPHA=S+ALPOLD
GO TO 100
90 ALPHA=-BETA/(2.0D00*ALPHA)
S=ALPHA-ALPOLD
XXM=2.0D00*XMAXM
! IF (ABS(S).GT.XXM) S=SIGN(XXM,S)*(1+0.01D0*(XXM/S))
ALPHA=S+ALPOLD
100 CONTINUE
C
diff -cdN ../src.old//local.f ./local.f
*** ../src.old//local.f Tue Apr 20 03:38:16 1993
--- ./local.f Tue Jan 17 12:36:32 1995
***************
*** 104,110 ****
DO 100 J=1,NUMAT
IL=NFIRST(J)
IU=NLAST(J)
! X=0.0
C$DOIT ASIS
DO 90 K=IL,IU
90 X=X+C(K,I)**2
--- 104,110 ----
DO 100 J=1,NUMAT
IL=NFIRST(J)
IU=NLAST(J)
! X=0.0D0
C$DOIT ASIS
DO 90 K=IL,IU
90 X=X+C(K,I)**2
diff -cdN ../src.old//makpol.f ./makpol.f
*** ../src.old//makpol.f Tue Apr 20 03:38:18 1993
--- ./makpol.f Wed Jan 25 16:46:07 1995
***************
*** 15,24 ****
*
************************************************************************
! CHARACTER KEYWRD*241, TXTATM*8
COMMON /KEYWRD/ KEYWRD
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /EULER / TVEC(3,3), ID
--- 15,24 ----
*
************************************************************************
! CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1
COMMON /KEYWRD/ KEYWRD
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /EULER / TVEC(3,3), ID
***************
*** 26,31 ****
--- 26,32 ----
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
+ IOFF=0
MERS=READA(KEYWRD,INDEX(KEYWRD,' MERS'))
DO 270 I=1,NATOMS
270 IF(LABELS(I).EQ.99)LABELS(I)=100
diff -cdN ../src.old//matou1.f ./matou1.f
*** ../src.old//matou1.f Tue Apr 20 03:38:18 1993
--- ./matou1.f Wed Jan 25 16:54:46 1995
***************
*** 10,16 ****
COMMON /ELEMTS/ ELEMNT(107)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),JNDEX(MXDIM),ISTA(2)
COMMON /KEYWRD/ KEYWRD
! CHARACTER*80 KEYWRD
LOGICAL ALLPRT
C**********************************************************************
C
--- 10,16 ----
COMMON /ELEMTS/ ELEMNT(107)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),JNDEX(MXDIM),ISTA(2)
COMMON /KEYWRD/ KEYWRD
! CHARACTER*241 KEYWRD, NAME*4, NAMO*4, ISTA*4
LOGICAL ALLPRT
C**********************************************************************
C
diff -cdN ../src.old//matout.f ./matout.f
*** ../src.old//matout.f Tue Apr 20 03:38:18 1993
--- ./matout.f Thu Jan 26 09:50:53 1995
***************
*** 1,4 ****
! SUBROUTINE MATOUT (A,B,NC,NR,NDIM)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION A(NDIM,NDIM), B(NDIM)
--- 1,4 ----
! SUBROUTINE MATOUT (A,B,NC,NNR,NDIM)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION A(NDIM,NDIM), B(NDIM)
***************
*** 25,30 ****
--- 25,31 ----
DIMENSION NATOM(4*MAXHEV+3*MAXLIT )
SAVE ATORBS
DATA ATORBS/' S','PX','PY','PZ','X2','XZ','Z2','YZ','XY'/
+ NR = NNR
IF(NUMAT.EQ.0)GOTO 30
IF(NLAST(NUMAT).NE.NR) GOTO 30
DO 20 I=1,NUMAT
diff -cdN ../src.old//meci.f ./meci.f
*** ../src.old//meci.f Tue Apr 20 03:38:18 1993
--- ./meci.f Tue Jan 17 15:04:26 1995
***************
*** 129,135 ****
DO 40 J=1,NMOS
40 X=X+OCCA(J)
XX=X+X
! NE=XX+0.5
NELEC=(NELECS-NE+1)/2
ENDIF
PRNT=(DEBUG.OR.LAST.EQ.3.AND.PRNT2)
--- 129,135 ----
DO 40 J=1,NMOS
40 X=X+OCCA(J)
XX=X+X
! NE=XX+0.5D0
NELEC=(NELECS-NE+1)/2
ENDIF
PRNT=(DEBUG.OR.LAST.EQ.3.AND.PRNT2)
***************
*** 180,186 ****
RJKAA(I,J)=XY(I,I,J,J)-XY(I,J,I,J)
80 RJKAB(I,J)=XY(I,I,J,J)
DO 100 I=1,NMOS
! X=0.0
DO 90 J=1,NMOS
X=X+(RJKAA(I,J)+RJKAB(I,J))*OCCA(J)
90 CONTINUE
--- 180,186 ----
RJKAA(I,J)=XY(I,I,J,J)-XY(I,J,I,J)
80 RJKAB(I,J)=XY(I,I,J,J)
DO 100 I=1,NMOS
! X=0.0D0
DO 90 J=1,NMOS
X=X+(RJKAA(I,J)+RJKAB(I,J))*OCCA(J)
90 CONTINUE
***************
*** 210,216 ****
K=READA(KEYWRD,I)
LAB=K
IF(PRNT)WRITE(6,'('' MICROSTATES READ IN'')')
! NTOT=XX+0.5
REWIND 5
DO 150 I=1,1000
READ(5,'(A)')LINE
--- 210,216 ----
K=READA(KEYWRD,I)
LAB=K
IF(PRNT)WRITE(6,'('' MICROSTATES READ IN'')')
! NTOT=XX+0.5D0
REWIND 5
DO 150 I=1,1000
READ(5,'(A)')LINE
diff -cdN ../src.old//mecid.f ./mecid.f
*** ../src.old//mecid.f Tue Apr 20 03:38:18 1993
--- ./mecid.f Tue Jan 17 12:36:44 1995
***************
*** 28,34 ****
COMMON /XYIJKL/ XY(NMECI,NMECI,NMECI,NMECI)
GSE=0.D0
DO 20 I=1,NMOS
! X=0.0
DO 10 J=1,NMOS
10 X=X+(2.D0*XY(I,I,J,J)-XY(I,J,I,J))*OCCA(J)
EIGA(I)=EIGS(I+NELEC)-X
--- 28,34 ----
COMMON /XYIJKL/ XY(NMECI,NMECI,NMECI,NMECI)
GSE=0.D0
DO 20 I=1,NMOS
! X=0.0D0
DO 10 J=1,NMOS
10 X=X+(2.D0*XY(I,I,J,J)-XY(I,J,I,J))*OCCA(J)
EIGA(I)=EIGS(I+NELEC)-X
diff -cdN ../src.old//moldat.f ./moldat.f
*** ../src.old//moldat.f Tue Apr 20 03:38:18 1993
--- ./moldat.f Tue Jan 17 15:32:00 1995
***************
*** 39,45 ****
2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107),
3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107),
4GP2AM1(107), HSPAM1(107),POLVOA(107)
! COMMON /GEOM / GEO(3,NUMATM)
PARAMETER (MDUMY=MAXPAR**2-MPACK)
COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY)
*
--- 39,45 ----
2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107),
3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107),
4GP2AM1(107), HSPAM1(107),POLVOA(107)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
PARAMETER (MDUMY=MAXPAR**2-MPACK)
COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY)
*
diff -cdN ../src.old//mopac.f ./mopac.f
*** ../src.old//mopac.f Tue Apr 20 03:38:18 1993
--- ./mopac.f Thu Mar 9 18:03:02 1995
***************
*** 22,28 ****
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 22,28 ----
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
***************
*** 31,37 ****
COMMON /LAST / LAST
COMMON /ATOMIC/ EISOL(107),EHEAT(107)
COMMON /NUMCAL/ NUMCAL
! COMMON /TIME / TIME0
COMMON /PATH / LATOM,LPARAM,REACT(200)
C COSMO change
LOGICAL ISEPS, USEPS , UPDA
--- 31,40 ----
COMMON /LAST / LAST
COMMON /ATOMIC/ EISOL(107),EHEAT(107)
COMMON /NUMCAL/ NUMCAL
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /PATH / LATOM,LPARAM,REACT(200)
C COSMO change
LOGICAL ISEPS, USEPS , UPDA
***************
*** 91,98 ****
INDEPS=INDEX(KEYWRD,'EPS=')
IF (INDEPS .NE. 0) THEN
ISEPS = .TRUE.
UPDA =.TRUE.
! CALL INITSV (INDEPS)
END IF
C A.KLAMT 18.7.91
C end of COSMO change
--- 94,102 ----
INDEPS=INDEX(KEYWRD,'EPS=')
IF (INDEPS .NE. 0) THEN
ISEPS = .TRUE.
+ USEPS = .TRUE.
UPDA =.TRUE.
! * CALL INITSV (INDEPS)
END IF
C A.KLAMT 18.7.91
C end of COSMO change
***************
*** 213,219 ****
C IF YOU WANT TO USE THE ESP PROGRAM, UNCOMMENT THE LINE
C "C# CALL ESP", ADD "ESP, " TO MOPAC.OPT, THEN COMPILE ESP AND
C MNDO, AND RELINK.
! C# CALL ESP
ENDIF
50 TIM=SECOND()-TIME0
LIMSCF=.FALSE.
--- 217,223 ----
C IF YOU WANT TO USE THE ESP PROGRAM, UNCOMMENT THE LINE
C "C# CALL ESP", ADD "ESP, " TO MOPAC.OPT, THEN COMPILE ESP AND
C MNDO, AND RELINK.
! CALL ESP
ENDIF
50 TIM=SECOND()-TIME0
LIMSCF=.FALSE.
***************
*** 230,237 ****
* THE JOB STARTS.
*
************************************************************************
- DATA I/0/
SAVE I
C# WRITE(6,*)GETNAM('FOR005')
OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN')
C
--- 234,241 ----
* THE JOB STARTS.
*
************************************************************************
SAVE I
+ DATA I/0/
C# WRITE(6,*)GETNAM('FOR005')
OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN')
C
diff -cdN ../src.old//mullik.f ./mullik.f
*** ../src.old//mullik.f Tue Apr 20 03:38:18 1993
--- ./mullik.f Tue Jan 17 15:31:48 1995
***************
*** 18,24 ****
3 NCLOSE,NOPEN,NDUMY,FRACT
4 /KEYWRD/ KEYWRD
5 /BETAS / BETAS(107),BETAP(107),BETAD(107)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
CHARACTER KEYWRD*241, GETNAM*80
LOGICAL GRAPH
--- 18,24 ----
3 NCLOSE,NOPEN,NDUMY,FRACT
4 /KEYWRD/ KEYWRD
5 /BETAS / BETAS(107),BETAP(107),BETAD(107)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
CHARACTER KEYWRD*241, GETNAM*80
LOGICAL GRAPH
diff -cdN ../src.old//nch34+.dat ./nch34+.dat
*** ../src.old//nch34+.dat
--- ./nch34+.dat Thu Mar 9 16:45:50 1995
***************
*** 0 ****
--- 1,21 ----
+ AM1 PRECISE CHARGE=+1 DEBUG VERBOSE GRAD COMPFG EPS=78.4
+ N(CH3)4+, Heat of formation should be 101.1 according to JCS, Perkin Trans.
+ II, 1993 pp. 799-805
+ N 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ C 1.540000 1 0.000000 0 0.000000 0 1 0 0
+ H 1.122530 1 109.471221 1 0.000000 0 2 1 0
+ H 1.122530 1 109.471221 1 120.000000 1 2 1 3
+ H 1.122530 1 109.471221 1 -120.000000 1 2 1 3
+ C 1.493820 1 109.471221 1 -60.000000 1 1 2 3
+ H 1.122530 1 109.471221 1 180.000000 1 6 1 2
+ H 1.122530 1 109.471221 1 -60.000000 1 6 1 2
+ H 1.122530 1 109.471221 1 60.000000 1 6 1 2
+ C 1.493820 1 109.471221 1 180.000000 1 1 2 3
+ H 1.122530 1 109.471221 1 180.000000 1 10 1 2
+ H 1.122530 1 109.471221 1 -60.000000 1 10 1 2
+ H 1.122530 1 109.471221 1 60.000000 1 10 1 2
+ C 1.493820 1 109.471221 1 60.000000 1 1 2 3
+ H 1.122530 1 109.471221 1 60.000000 1 14 1 2
+ H 1.122530 1 109.471221 1 180.000000 1 14 1 2
+ H 1.122530 1 109.471221 1 -60.000000 1 14 1 2
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
diff -cdN ../src.old//nllsq.f ./nllsq.f
*** ../src.old//nllsq.f Tue Apr 20 03:38:18 1993
--- ./nllsq.f Thu Jan 26 10:59:58 1995
***************
*** 40,46 ****
C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES
C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS
C **********
! COMMON /TIME / TIME0
COMMON /NLLSQI/ NCOUNT
COMMON /NUMSCF/ NSCF
DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR)
--- 40,49 ----
C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES
C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS
C **********
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /NLLSQI/ NCOUNT
COMMON /NUMSCF/ NSCF
DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR)
***************
*** 49,57 ****
--- 52,62 ----
COMMON /NLLCOM/ Q(MAXPAR,MAXPAR),R(MAXPAR,MAXPAR*2)
COMMON /NLLCO2/ DDDUM(6),EFSLST(MAXPAR),XLAST(MAXPAR),IIIUM(7)
LOGICAL MIDDLE, RESFIL, MINPRT, LOG
+ SAVE IXSO
EQUIVALENCE ( IIIUM(2), ICYC),(IIIUM(3), IRST),
1(IIIUM(4),JRST),
2(DDDUM(2),ALF), (DDDUM(3),SSQ),(DDDUM(4), PN)
+ DATA IXSO/0/
MIDDLE=(INDEX(KEYWRD,'RESTART') .NE. 0)
LOG=(INDEX(KEYWRD,'NOLOG') .EQ. 0)
IFLEPO=10
diff -cdN ../src.old//oldgeo.dat ./oldgeo.dat
*** ../src.old//oldgeo.dat
--- ./oldgeo.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,65 ----
+ SYMMETRY gnorm=0 PRECISE
+ Formaldehyde, for Demonstration Purposes
+
+ O
+ C 1.2 1
+ H 1.1 1 120 1
+ H 1.1 0 120 0 180 0 2 1 3
+
+ 3 1 4
+ 3 2 4
+
+ oldgeo force isotope
+ Do a force calculation on previous geometry
+
+ oldgeo am1 nllsq gnorm=0 DERIV DEBUG DCART
+ Calculate the AM1 geometry, starting with the MNDO optimized geometry
+
+ oldgeo force AM1
+ Do a FORCE calculation on the AM1 geometry
+
+ oldgeo restart force
+ Re-do the FORCE calculation using the MNDO hessian
+
+ oldgeo pm3 ef gnorm=0
+ Calculate the PM3 geometry, starting with the AM1 geometry
+
+ oldgeo force PM3
+ Do a FORCE calculation on the PM3 geometry
+
+ charge=1
+ Formaldehyde, for Demonstration Purposes
+
+ O
+ C 1.2 1
+ H 1.1 1 120 1
+ H 1.2 1 120 1 150 1 2 1 3
+
+ oldgeo force CHARGE=1
+ FORCE calculation on CH2O(+), RHF
+
+ oldgeo uhf CHARGE=1
+ Optimize the CH2O(+) geometry, UHF, starting with RHF geometry
+
+ oldgeo force CHARGE=1 uhf
+ Do a force calculation on UHF geometry.
+
+ charge=1 T=1M DUMP=1 UHF
+ Formaldehyde, for Demonstration Purposes
+
+ O
+ C 1.2 1
+ H 1.1 1 120 1
+ H 1.2 1 120 1 150 1 2 1 3
+
+ oldgeo force CHARGE=1 t=1h dump=23m
+ RHF force calculation
+
+ oldgeo uhf RESTART CHARGE=1 t=1h
+ Restart geometry optimization in UHF
+
+ oldgeo force CHARGE=1 uhf
+
+
+
+
diff -cdN ../src.old//paras.dat ./paras.dat
*** ../src.old//paras.dat
--- ./paras.dat Thu Jan 26 14:22:20 1995
***************
*** 0 ****
--- 1,56 ----
+ USS H -11.396427
+ ZS H 1.188078
+ BETAS H -6.173787
+ ALP H 2.882324
+ FN11 H 0.122796
+ FN12 H 0.005090
+ FN13 H -0.018336
+ FN21 H 5.000000
+ FN22 H 5.000000
+ FN23 H 2.000000
+ FN31 H 1.2
+ FN32 H 1.8
+ FN33 H 2.1
+ USS C -52.028658
+ UPP C -39.614239
+ ZS C 1.808665
+ ZP C 1.685116
+ BETAS C -15.715783
+ BETAP C -7.719283
+ ALP C 2.648274
+ FN11 C 0.011355
+ FN12 C 0.045924
+ FN13 C -0.020061
+ FN14 C -0.001260
+ FN21 C 5.
+ FN22 C 5.
+ FN23 C 5.
+ FN24 C 5.
+ FN31 C 1.6
+ FN32 C 1.85
+ FN33 C 2.05
+ FN34 C 2.65
+ USS O -97.83
+ UPP O -78.262380
+ ZS O 3.108032
+ ZP O 2.524039
+ BETAS O -29.272773
+ BETAP O -29.272773
+ ALP O 4.455371
+ FN11 O 0.280962
+ FN12 O 0.081430
+ FN21 O 5.
+ FN22 O 7.
+ FN31 O 0.847918
+ FN32 O 1.445071
+ GSS H 12.848
+ GSS C 12.230
+ GSP C 11.470
+ GPP C 11.080
+ GP2 C 9.840
+ HSP C 2.430
+ GSS O 15.420
+ GSP O 14.480
+ GPP O 14.520
+ GP2 O 12.980
+ HSP O 3.940
diff -cdN ../src.old//parsav.f ./parsav.f
*** ../src.old//parsav.f Tue Apr 20 03:38:18 1993
--- ./parsav.f Tue Jan 17 15:31:40 1995
***************
*** 17,23 ****
1 LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 17,23 ----
1 LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
diff -cdN ../src.old//partxy.f ./partxy.f
*** ../src.old//partxy.f Tue Apr 20 03:38:18 1993
--- ./partxy.f Tue Jan 17 14:35:43 1995
***************
*** 12,18 ****
COMMON /NUMCAL/ NUMCAL
DIMENSION W(N2ELEC*2)
EQUIVALENCE (W,WJ)
- REAL WJ, WK
CHARACTER*241 KEYWRD
C------------------------------------------------------------------
C
--- 12,17 ----
diff -cdN ../src.old//pathk.f ./pathk.f
*** ../src.old//pathk.f Tue Apr 20 03:38:18 1993
--- ./pathk.f Tue Jan 17 15:31:33 1995
***************
*** 10,23 ****
* The reaction profile is archived.
*
************************************************************************
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /GRAVEC/ COSINE
COMMON /PATH / LATOM, LPARAM, REACT(200)
COMMON /PPARAM/ CURRT
COMMON /KLOOP / KLOOP
! COMMON /PROFIL/ PROFIL
COMMON /KEYWRD/ KEYWRD
DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20)
DIMENSION PROFIL(200)
--- 10,26 ----
* The reaction profile is archived.
*
************************************************************************
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /GRAVEC/ COSINE
COMMON /PATH / LATOM, LPARAM, REACT(200)
COMMON /PPARAM/ CURRT
COMMON /KLOOP / KLOOP
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /PROFIL/ PROFIL
! COMMON /PROFIC/ PROFIL
! C ***************************** at 1994-05-25 *****
COMMON /KEYWRD/ KEYWRD
DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20)
DIMENSION PROFIL(200)
***************
*** 40,46 ****
ENDIF
C
KLOOP=1
! CPUTOT=0.0
CURRT=GEO(LPARAM,LATOM)
PROFIL(1)=0.D0
IF (INDEX(KEYWRD,'RESTART').NE.0) THEN
--- 43,49 ----
ENDIF
C
KLOOP=1
! CPUTOT=0.0D0
CURRT=GEO(LPARAM,LATOM)
PROFIL(1)=0.D0
IF (INDEX(KEYWRD,'RESTART').NE.0) THEN
diff -cdN ../src.old//paths.f ./paths.f
*** ../src.old//paths.f Tue Apr 20 03:38:18 1993
--- ./paths.f Tue Jan 17 15:31:26 1995
***************
*** 4,11 ****
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /KEYWRD/ KEYWRD
! COMMON /TIME / TIME0
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP
************************************************************************
*
--- 4,14 ----
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /KEYWRD/ KEYWRD
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP
************************************************************************
*
diff -cdN ../src.old//polar.f ./polar.f
*** ../src.old//polar.f Tue Apr 20 03:38:18 1993
--- ./polar.f Thu Jan 26 11:01:59 1995
***************
*** 17,23 ****
COMMON /WORK1/ X1,X2,X3,X4,X5,X6,X7,X8,X9,X10,
1 XDUMY(21*MPACK-10*MAXORB*MAXORB)
COMMON /WORK3/ X11,X12,XDUMY1(4*MPACK-2*MAXORB*MAXORB)
! COMMON /SCRACH/ X13, XDUMY2(MAXALL*MAXALL-MAXORB*MAXORB)
C..
COMMON /TITLES/ KOMENT,TITLE
COMMON /POLVOL/ POLVOL(107)
--- 17,23 ----
COMMON /WORK1/ X1,X2,X3,X4,X5,X6,X7,X8,X9,X10,
1 XDUMY(21*MPACK-10*MAXORB*MAXORB)
COMMON /WORK3/ X11,X12,XDUMY1(4*MPACK-2*MAXORB*MAXORB)
! COMMON /SCRACH/ X13, XDUMY2(MAXPAR*MAXPAR-MAXORB*MAXORB)
C..
COMMON /TITLES/ KOMENT,TITLE
COMMON /POLVOL/ POLVOL(107)
***************
*** 41,47 ****
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6)), (IR,IFILES(5))
DIMENSION GRAD(MAXPAR),ROTVEC(3,3), TEMPV(3,3), DATAEV(10)
! 1,VALUE(10)
CHARACTER KEYWRD*241, TYPE*7, KOMENT*81, TITLE*81
CHARACTER POLKEY*241, LINE*80
LOGICAL LET, LIMSCF
--- 41,47 ----
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6)), (IR,IFILES(5))
DIMENSION GRAD(MAXPAR),ROTVEC(3,3), TEMPV(3,3), DATAEV(10)
! 1,VALUE(40)
CHARACTER KEYWRD*241, TYPE*7, KOMENT*81, TITLE*81
CHARACTER POLKEY*241, LINE*80
LOGICAL LET, LIMSCF
***************
*** 60,66 ****
C IF LET IS SPECIFIED, THE INPUT ORIENTATION WILL BE USED.
C
IF (.NOT.LET) THEN
! MASS = 1.0D00
CALL AXIS(COORD,NUMAT,A,B,C,SUMW,MASS,ROTVEC)
WRITE(6,20)
20 FORMAT (/' ROTATION MATRIX FOR ORIENTATION OF MOLECULE:'/)
--- 60,66 ----
C IF LET IS SPECIFIED, THE INPUT ORIENTATION WILL BE USED.
C
IF (.NOT.LET) THEN
! MASS = 1
CALL AXIS(COORD,NUMAT,A,B,C,SUMW,MASS,ROTVEC)
WRITE(6,20)
20 FORMAT (/' ROTATION MATRIX FOR ORIENTATION OF MOLECULE:'/)
***************
*** 251,257 ****
OMEGA=DATAEV(I)
OMEGAU = OMEGA/27.2113961D+00
IF (OMEGA.LT.1.0D-8) THEN
! WAVLEN = 999999.99
C# WRITE(6,401) OMEGA
WRITE(6,260)
260 FORMAT(//,' ',65(1H*),/,
--- 251,257 ----
OMEGA=DATAEV(I)
OMEGAU = OMEGA/27.2113961D+00
IF (OMEGA.LT.1.0D-8) THEN
! WAVLEN = 999999.99D0
C# WRITE(6,401) OMEGA
WRITE(6,260)
260 FORMAT(//,' ',65(1H*),/,
***************
*** 259,265 ****
2 ' ',65('*'))
ELSE
WRITE(6,270) OMEGA,OMEGAU,1239.8424D0/OMEGA,
! 1 8065.541*OMEGA
270 FORMAT(//,' ',70(1H*),
1 /' CALCULATION FOR A FREQUENCY OF ',F10.5,' EV =',
2 F14.5,' A.U. '/18X,'WAVELENGTH OF ',F10.2,' NM =',
--- 259,265 ----
2 ' ',65('*'))
ELSE
WRITE(6,270) OMEGA,OMEGAU,1239.8424D0/OMEGA,
! 1 8065.541D0*OMEGA
270 FORMAT(//,' ',70(1H*),
1 /' CALCULATION FOR A FREQUENCY OF ',F10.5,' EV =',
2 F14.5,' A.U. '/18X,'WAVELENGTH OF ',F10.2,' NM =',
***************
*** 541,547 ****
C X: ID=1 Y: ID=2 Z: ID=3
C
DO 70 ID = 1,3
! CMPTIM = SECOND(1)
LAST = .FALSE.
C
C CALCULATE THE DIPOLE MATRIX.
--- 541,547 ----
C X: ID=1 Y: ID=2 Z: ID=3
C
DO 70 ID = 1,3
! CMPTIM = SECOND()
LAST = .FALSE.
C
C CALCULATE THE DIPOLE MATRIX.
***************
*** 589,595 ****
CALL HPLUSF (F,H1,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 20
! CMPTIM = SECOND(1) - CMPTIM
WRITE(6,30) ICOUNT,CMPTIM,DIFF,DELA
30 FORMAT (/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,' SECONDS',
1 /' DENSITY CONVERG. TO ',1PD12.5,
--- 589,595 ----
CALL HPLUSF (F,H1,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 20
! CMPTIM = SECOND() - CMPTIM
WRITE(6,30) ICOUNT,CMPTIM,DIFF,DELA
30 FORMAT (/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,' SECONDS',
1 /' DENSITY CONVERG. TO ',1PD12.5,
***************
*** 720,726 ****
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /VECTOR/ C(MORB2),EIGS(MAXORB),CA(MORB2),DUMY(MAXORB)
COMMON /WMATRX/ W(N2ELEC*2)
! COMMON /COORD/ COORD(3,NUMATM)
COMMON /OMVAL/ OMEGA
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
--- 720,726 ----
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /VECTOR/ C(MORB2),EIGS(MAXORB),CA(MORB2),DUMY(MAXORB)
COMMON /WMATRX/ W(N2ELEC*2)
! COMMON /GEOM / GEO(3,NUMATM), COORD(3,NUMATM)
COMMON /OMVAL/ OMEGA
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE(IW,IFILES(6))
***************
*** 767,773 ****
BAVY = 0.0D+00
BAVZ = 0.0D+00
DO 90 ID = 1,9
! CMPTIM = SECOND(1)
IA=IDA(ID)
IB=IDB(ID)
LAST = .FALSE.
--- 767,773 ----
BAVY = 0.0D+00
BAVZ = 0.0D+00
DO 90 ID = 1,9
! CMPTIM = SECOND()
IA=IDA(ID)
IB=IDB(ID)
LAST = .FALSE.
***************
*** 888,894 ****
CALL HPLUSF(F,DA,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 40
! CMPTIM = SECOND(1) - CMPTIM
WRITE(6,50) ICOUNT,CMPTIM
50 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,
1 ' SECONDS')
--- 888,894 ----
CALL HPLUSF(F,DA,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 40
! CMPTIM = SECOND() - CMPTIM
WRITE(6,50) ICOUNT,CMPTIM
50 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,
1 ' SECONDS')
***************
*** 906,912 ****
C CALCULATES THE AVERAGE VALUE OF BETA
C
IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN
! BAVX = BAVX + 3.0*BETAW
ELSEIF (((ID.EQ.5).OR.(ID.EQ.9)).AND. (IC .EQ. 1)) THEN
BAVX = BAVX + BETAW
ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 2)) THEN
--- 906,912 ----
C CALCULATES THE AVERAGE VALUE OF BETA
C
IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN
! BAVX = BAVX + 3.0D0*BETAW
ELSEIF (((ID.EQ.5).OR.(ID.EQ.9)).AND. (IC .EQ. 1)) THEN
BAVX = BAVX + BETAW
ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 2)) THEN
***************
*** 917,923 ****
C CALCULATES AVERAGE BETA IN Y-DIRECTION
C
IF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN
! BAVY = BAVY + 3.0*BETAW
ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 1)) THEN
BAVY = BAVY + BETAW
ELSEIF (((ID.EQ.1).OR.(ID .EQ. 9)) .AND. (IC .EQ. 2)) THEN
--- 917,923 ----
C CALCULATES AVERAGE BETA IN Y-DIRECTION
C
IF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN
! BAVY = BAVY + 3.0D0*BETAW
ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 1)) THEN
BAVY = BAVY + BETAW
ELSEIF (((ID.EQ.1).OR.(ID .EQ. 9)) .AND. (IC .EQ. 2)) THEN
***************
*** 928,934 ****
C CALCULATES AVERAGE BETA IN THE Z-DIRECTION
C
IF ((ID .EQ. 9) .AND. (IC .EQ. 3)) THEN
! BAVZ = BAVZ + 3.0 * BETAW
ELSEIF (((ID.EQ.3).OR.(ID .EQ. 7)) .AND. (IC .EQ. 1)) THEN
BAVZ = BAVZ + BETAW
ELSEIF (((ID.EQ.6).OR.(ID .EQ. 8)) .AND. (IC .EQ. 2)) THEN
--- 928,934 ----
C CALCULATES AVERAGE BETA IN THE Z-DIRECTION
C
IF ((ID .EQ. 9) .AND. (IC .EQ. 3)) THEN
! BAVZ = BAVZ + 3.0D0 * BETAW
ELSEIF (((ID.EQ.3).OR.(ID .EQ. 7)) .AND. (IC .EQ. 1)) THEN
BAVZ = BAVZ + BETAW
ELSEIF (((ID.EQ.6).OR.(ID .EQ. 8)) .AND. (IC .EQ. 2)) THEN
***************
*** 1027,1033 ****
BAVY = 0.0D+00
BAVZ = 0.0D+00
DO 80 ID = 1,6
! CMPTIM = SECOND(1)
IA=IDA(ID)
IB=IDB(ID)
LAST = .FALSE.
--- 1027,1033 ----
BAVY = 0.0D+00
BAVZ = 0.0D+00
DO 80 ID = 1,6
! CMPTIM = SECOND()
IA=IDA(ID)
IB=IDB(ID)
LAST = .FALSE.
***************
*** 1135,1141 ****
CALL HPLUSF(F,DA,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 30
! CMPTIM = SECOND(1) - CMPTIM
WRITE(6,40) ICOUNT,CMPTIM
40 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,
1 ' SECONDS')
--- 1135,1141 ----
CALL HPLUSF(F,DA,NORBS)
C..............................................................
IF (.NOT.LAST) GO TO 30
! CMPTIM = SECOND() - CMPTIM
WRITE(6,40) ICOUNT,CMPTIM
40 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,
1 ' SECONDS')
***************
*** 1162,1192 ****
C CALCULATE AVERAGE BETA IN THE X-DIRECTION
C
IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN
! BAVX = BAVX + 3.0 * BETAW
ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 2)) THEN
! BAVX = BAVX + 2.0 * BETAW
ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 3)) THEN
! BAVX = BAVX + 2.0 * BETAW
ELSEIF (((ID.EQ.4).OR.(ID .EQ. 6)) .AND. (IC .EQ. 1)) THEN
BAVX = BAVX + BETAW
ENDIF
C CALCULATES AVERAGE BETA IN THE Y-DIRECTION
IF ((ID .EQ. 4) .AND. (IC .EQ. 2)) THEN
! BAVY = BAVY + 3.0 * BETAW
ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 1)) THEN
! BAVY = BAVY + 2.0 * BETAW
ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 3)) THEN
! BAVY = BAVY + 2.0 * BETAW
ELSEIF (((ID.EQ.1).OR.(ID .EQ. 6)) .AND. (IC .EQ. 2)) THEN
BAVY = BAVY + BETAW
ENDIF
C CALCULATES AVERAGE BETA IN THE Z-DIRECTION
IF ((ID .EQ. 6) .AND. (IC .EQ. 3)) THEN
! BAVZ = BAVZ + 3.0 * BETAW
ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 1)) THEN
! BAVZ = BAVZ + 2.0 * BETAW
ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN
! BAVZ = BAVZ + 2.0 * BETAW
ELSEIF (((ID.EQ.4) .OR. (ID.EQ.1)) .AND. (IC .EQ. 3)) THEN
BAVZ = BAVZ + BETAW
ENDIF
--- 1162,1192 ----
C CALCULATE AVERAGE BETA IN THE X-DIRECTION
C
IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN
! BAVX = BAVX + 3.0D0 * BETAW
ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 2)) THEN
! BAVX = BAVX + 2.0D0 * BETAW
ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 3)) THEN
! BAVX = BAVX + 2.0D0 * BETAW
ELSEIF (((ID.EQ.4).OR.(ID .EQ. 6)) .AND. (IC .EQ. 1)) THEN
BAVX = BAVX + BETAW
ENDIF
C CALCULATES AVERAGE BETA IN THE Y-DIRECTION
IF ((ID .EQ. 4) .AND. (IC .EQ. 2)) THEN
! BAVY = BAVY + 3.0D0 * BETAW
ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 1)) THEN
! BAVY = BAVY + 2.0D0 * BETAW
ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 3)) THEN
! BAVY = BAVY + 2.0D0 * BETAW
ELSEIF (((ID.EQ.1).OR.(ID .EQ. 6)) .AND. (IC .EQ. 2)) THEN
BAVY = BAVY + BETAW
ENDIF
C CALCULATES AVERAGE BETA IN THE Z-DIRECTION
IF ((ID .EQ. 6) .AND. (IC .EQ. 3)) THEN
! BAVZ = BAVZ + 3.0D0 * BETAW
ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 1)) THEN
! BAVZ = BAVZ + 2.0D0 * BETAW
ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN
! BAVZ = BAVZ + 2.0D0 * BETAW
ELSEIF (((ID.EQ.4) .OR. (ID.EQ.1)) .AND. (IC .EQ. 3)) THEN
BAVZ = BAVZ + BETAW
ENDIF
***************
*** 1352,1358 ****
C CHECK FOR CONVERGENCE
C
DIFF = 0.0D00
! MAXU = -1000.00
DO 100 I = 1,NORBS
DO 90 J = 1,NORBS
UDIF = UAB(I,J)-UOLD1(I,J)
--- 1352,1358 ----
C CHECK FOR CONVERGENCE
C
DIFF = 0.0D00
! MAXU = -1000.00D0
DO 100 I = 1,NORBS
DO 90 J = 1,NORBS
UDIF = UAB(I,J)-UOLD1(I,J)
***************
*** 2377,2387 ****
C CALCULATE THE AVERAGE GAMMA VALUE
C
IF (IE .LE. 3) THEN
! GAV = GAV + 3.0*YY
ELSEIF (IE .GT. 9) THEN
GAV = GAV + YY
ELSE
! GAV = GAV + 2.0*YY
ENDIF
C
C WRITE GAMMA(ABCD)
--- 2377,2387 ----
C CALCULATE THE AVERAGE GAMMA VALUE
C
IF (IE .LE. 3) THEN
! GAV = GAV + 3.0D0*YY
ELSEIF (IE .GT. 9) THEN
GAV = GAV + YY
ELSE
! GAV = GAV + 2.0D0*YY
ENDIF
C
C WRITE GAMMA(ABCD)
***************
*** 2610,2620 ****
C CALCULATE THE AVERAGE GAMMA VALUE
C
IF (IE .LE. 3) THEN
! GAV = GAV + 3.0*YY
ELSEIF (IE .GT. 9) THEN
GAV = GAV + YY
ELSE
! GAV = GAV + 2.0*YY
ENDIF
C
C WRITE GAMMA(ABCD)
--- 2610,2620 ----
C CALCULATE THE AVERAGE GAMMA VALUE
C
IF (IE .LE. 3) THEN
! GAV = GAV + 3.0D0*YY
ELSEIF (IE .GT. 9) THEN
GAV = GAV + YY
ELSE
! GAV = GAV + 2.0D0*YY
ENDIF
C
C WRITE GAMMA(ABCD)
***************
*** 2670,2676 ****
CALL DAREAD (G2Z,MAXSQ,19)
C XXX
CALL BETCOM (U1X,G1X,U2X,G2X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX +3.0 * BXXX
C YXX
CALL BETCOM (U1X,G1X,U2Y,G2Y,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
--- 2670,2676 ----
CALL DAREAD (G2Z,MAXSQ,19)
C XXX
CALL BETCOM (U1X,G1X,U2X,G2X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX +3.0D0 * BXXX
C YXX
CALL BETCOM (U1X,G1X,U2Y,G2Y,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
***************
*** 2706,2712 ****
BAVX = BAVX + BXYY
C YYY
CALL BETCOM (U1Y,G1Y,U2Y,G2Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0*BYYY
C ZYY
CALL BETCOM (U1Y,G1Y,U2Z,G2Z,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
--- 2706,2712 ----
BAVX = BAVX + BXYY
C YYY
CALL BETCOM (U1Y,G1Y,U2Y,G2Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0D0*BYYY
C ZYY
CALL BETCOM (U1Y,G1Y,U2Z,G2Z,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
***************
*** 2742,2748 ****
BAVY = BAVY + BYZZ
C ZZZ
CALL BETCOM (U1Z,G1Z,U2Z,G2Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
--- 2742,2748 ----
BAVY = BAVY + BYZZ
C ZZZ
CALL BETCOM (U1Z,G1Z,U2Z,G2Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0D0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
***************
*** 2827,2833 ****
CALL DAREAD (G1Z,MAXSQ,13)
C XXX
CALL BETALL (U1X,G1X,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX + 3.0 * BXXX
C YXX
CALL BETALL (U1Y,G1Y,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
--- 2827,2833 ----
CALL DAREAD (G1Z,MAXSQ,13)
C XXX
CALL BETALL (U1X,G1X,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX + 3.0D0 * BXXX
C YXX
CALL BETALL (U1Y,G1Y,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
***************
*** 2863,2869 ****
BAVX = BAVX + BXYY
C YYY
CALL BETALL (U1Y,G1Y,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0 * BYYY
C ZYY
CALL BETALL (U1Z,G1Z,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
--- 2863,2869 ----
BAVX = BAVX + BXYY
C YYY
CALL BETALL (U1Y,G1Y,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0D0 * BYYY
C ZYY
CALL BETALL (U1Z,G1Z,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
***************
*** 2899,2905 ****
BAVY = BAVY + BYZZ
C ZZZ
CALL BETALL (U1Z,G1Z,U0Z,G0Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
--- 2899,2905 ----
BAVY = BAVY + BYZZ
C ZZZ
CALL BETALL (U1Z,G1Z,U0Z,G0Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0D0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
***************
*** 2985,2991 ****
C
C XXX
CALL BETAL1 (U0X,G0X,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX + 3.0* BXXX
C YXX
CALL BETAL1 (U0Y,G0Y,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
--- 2985,2991 ----
C
C XXX
CALL BETAL1 (U0X,G0X,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BXXX)
! BAVX = BAVX + 3.0D0* BXXX
C YXX
CALL BETAL1 (U0Y,G0Y,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BYXX)
BAVY = BAVY + BYXX
***************
*** 3021,3027 ****
BAVX = BAVX + BXYY
C YYY
CALL BETAL1 (U0Y,G0Y,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0 * BYYY
C ZYY
CALL BETAL1 (U0Z,G0Z,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
--- 3021,3027 ----
BAVX = BAVX + BXYY
C YYY
CALL BETAL1 (U0Y,G0Y,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BYYY)
! BAVY = BAVY + 3.0D0 * BYYY
C ZYY
CALL BETAL1 (U0Z,G0Z,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BZYY)
BAVZ = BAVZ + BZYY
***************
*** 3057,3063 ****
BAVY = BAVY + BYZZ
C ZZZ
CALL BETAL1 (U0Z,G0Z,U1Z,G1Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
--- 3057,3063 ----
BAVY = BAVY + BYZZ
C ZZZ
CALL BETAL1 (U0Z,G0Z,U1Z,G1Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ)
! BAVZ = BAVZ + 3.0D0 * BZZZ
C
BAVX = BAVX/5.0D+00
BAVY = BAVY/5.0D+00
diff -cdN ../src.old//powsav.f ./powsav.f
*** ../src.old//powsav.f Tue Apr 20 03:38:20 1993
--- ./powsav.f Tue Jan 17 15:31:17 1995
***************
*** 24,30 ****
1 LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /LOCVAR/ LOCVAR(2,MAXPAR)
COMMON /KEYWRD/ KEYWRD
COMMON /VALVAR/ VALVAR(MAXPAR),NUMVAR
--- 24,30 ----
1 LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /LOCVAR/ LOCVAR(2,MAXPAR)
COMMON /KEYWRD/ KEYWRD
COMMON /VALVAR/ VALVAR(MAXPAR),NUMVAR
diff -cdN ../src.old//powsq.f ./powsq.f
*** ../src.old//powsq.f Tue Apr 20 03:38:20 1993
--- ./powsq.f Tue Jan 17 15:30:53 1995
***************
*** 25,34 ****
C ***** TEXAS. DECEMBER 1973 *****
C
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
! COMMON /TIME / TIME0
COMMON /NUMSCF/ NSCF
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
--- 25,37 ----
C ***** TEXAS. DECEMBER 1973 *****
C
COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /LAST / LAST
COMMON /KEYWRD/ KEYWRD
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C COMMON /TIME / TIME0
! COMMON /TIMEC / TIME0
! C ***************************** at 1994-05-25 *****
COMMON /NUMSCF/ NSCF
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
diff -cdN ../src.old//prtdrc.f ./prtdrc.f
*** ../src.old//prtdrc.f Tue Apr 20 03:38:20 1993
--- ./prtdrc.f Thu Jan 26 10:35:35 1995
***************
*** 34,44 ****
--- 34,46 ----
1GEO(3*NUMATM), VREF(MAXPAR), VREF0(MAXPAR), TSTEPS(100), ETOT3(3),
2XTOT3(3)
SAVE REFSCF, COTYPE
+ SAVE TURN
LOGICAL TURN, PARMAX, LDRC, GOTURN
CHARACTER*241 KEYWRD, TEXT1*3, TEXT2*2, COTYPE(3)*2
DATA ICALCN/0/
DATA REFSCF/0.D0/
DATA COTYPE/'BL','BA','DI'/
+ DATA TURN/.FALSE./
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
DO 10 I=1,NVAR
***************
*** 276,282 ****
100 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A
1A)
ENDIF
! FRACT=-.1
REFSCF=REFSCF+NFRACT*STEPH
ENDIF
ELSEIF(STEPT.NE.0.D0) THEN
--- 278,284 ----
100 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A
1A)
ENDIF
! FRACT=-.1D0
REFSCF=REFSCF+NFRACT*STEPH
ENDIF
ELSEIF(STEPT.NE.0.D0) THEN
***************
*** 319,331 ****
1A)
ENDIF
REFX=REFX+NFRACT*STEPX
! FRACT=-.1
ENDIF
ELSE
C
C PRINT EVERY POINT.
C
! FRACT=0.0
ENDIF
IF(FRACT.LT.-9.D0)GOTO 170
TURN=(TURN.OR.ABS(FRACT-1.D0).GT.1.D-6)
--- 321,333 ----
1A)
ENDIF
REFX=REFX+NFRACT*STEPX
! FRACT=-.1D0
ENDIF
ELSE
C
C PRINT EVERY POINT.
C
! FRACT=0.0D0
ENDIF
IF(FRACT.LT.-9.D0)GOTO 170
TURN=(TURN.OR.ABS(FRACT-1.D0).GT.1.D-6)
diff -cdN ../src.old//react1.f ./react1.f
*** ../src.old//react1.f Tue Apr 20 03:38:20 1993
--- ./react1.f Tue Jan 17 15:27:42 1995
***************
*** 2,8 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
REAL PASTOR, PBSTOR
INCLUDE 'SIZES'
! COMMON /GEOM / GEO(3,NUMATM)
DIMENSION GEOA(3,NUMATM), GEOVEC(3,NUMATM),
1 PASTOR(MPACK),
2 PBSTOR(MPACK), XOLD(MAXPAR), GROLD(MAXPAR)
--- 2,8 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
REAL PASTOR, PBSTOR
INCLUDE 'SIZES'
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
DIMENSION GEOA(3,NUMATM), GEOVEC(3,NUMATM),
1 PASTOR(MPACK),
2 PBSTOR(MPACK), XOLD(MAXPAR), GROLD(MAXPAR)
***************
*** 254,260 ****
STEP=MIN(SWAP,0.5D0, 6.D0/GNORM, DELL,STEPMX*STEP0+0.005D0)
STEP=MIN(0.2D0,STEP/STEP0)*STEP0
SWAP=SWAP+1.D0
! DELL=DELL+0.1
WRITE(6,'('' BAR SHORTENED BY'',F12.7,'' PERCENT'')')
1STEP/STEP0*100.D0
STEP0=STEP0-STEP
--- 254,260 ----
STEP=MIN(SWAP,0.5D0, 6.D0/GNORM, DELL,STEPMX*STEP0+0.005D0)
STEP=MIN(0.2D0,STEP/STEP0)*STEP0
SWAP=SWAP+1.D0
! DELL=DELL+0.1D0
WRITE(6,'('' BAR SHORTENED BY'',F12.7,'' PERCENT'')')
1STEP/STEP0*100.D0
STEP0=STEP0-STEP
***************
*** 330,336 ****
EOLD=ESCF
SUM=GOLD
GOLD=GNORM
! I=1.7+ONE*0.5
IF(GNORM.GT.10.D0)GOK(I)=.TRUE.
GNORM=SUM
DO 210 I=1,NATOMS
--- 330,336 ----
EOLD=ESCF
SUM=GOLD
GOLD=GNORM
! I=1.7D0+ONE*0.5D0
IF(GNORM.GT.10.D0)GOK(I)=.TRUE.
GNORM=SUM
DO 210 I=1,NATOMS
diff -cdN ../src.old//readmo.f ./readmo.f
*** ../src.old//readmo.f Tue Apr 20 03:38:20 1993
--- ./readmo.f Thu Jan 26 11:07:21 1995
***************
*** 51,57 ****
DIMENSION LOPT(3,NUMATM)
CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80
CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2
! CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4
COMMON /KEYWRD/ KEYWRD
COMMON /TITLES/ KOMENT,TITLE
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
--- 51,57 ----
DIMENSION LOPT(3,NUMATM)
CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80
CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2
! CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4
COMMON /KEYWRD/ KEYWRD
COMMON /TITLES/ KOMENT,TITLE
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
***************
*** 62,72 ****
* NMIDLE(NUMATM),NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
* NCLOSE,NOPEN,NDUMY,FRACT
COMMON /OKMANY/ ISOK
! PARAMETER (MXDIM=MAXORB+NUMATM)
COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),
* ISTA(2)
COMMON /ISTOPE/ AMS(107)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /NUMCAL/ NUMCAL
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
--- 62,72 ----
* NMIDLE(NUMATM),NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
* NCLOSE,NOPEN,NDUMY,FRACT
COMMON /OKMANY/ ISOK
! PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),
* ISTA(2)
COMMON /ISTOPE/ AMS(107)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /NUMCAL/ NUMCAL
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
***************
*** 74,80 ****
1 LOCDEP(MAXPAR)
LOGICAL INT, AIGEO, ISOK
SAVE SPACE, SPACE2, IREACT, INT
! DIMENSION COORD(3,NUMATM),VALUE(40)
EQUIVALENCE (KEYS(1),KEYWRD)
DATA SPACE, SPACE2/' ',' '/
CONVTR=2.D0*ASIN(1.D0)/180.D0
--- 74,80 ----
1 LOCDEP(MAXPAR)
LOGICAL INT, AIGEO, ISOK
SAVE SPACE, SPACE2, IREACT, INT
! DIMENSION COORD(3,NUMATM),VALUE(40),C(1)
EQUIVALENCE (KEYS(1),KEYWRD)
DATA SPACE, SPACE2/' ',' '/
CONVTR=2.D0*ASIN(1.D0)/180.D0
***************
*** 429,434 ****
--- 429,437 ----
240 CONTINUE
ENDIF
ENDIF
+ C
+ C C is not actually used in this call.
+ C
CALL SYMTRZ(COORD,C,NORBS,NORBS,.FALSE.,.FALSE.)
WRITE(6,'(//'' MOLECULAR POINT GROUP : '',A4)') NAME
IF( INDEX(KEYWRD,' XYZ') .NE. 0 )THEN
diff -cdN ../src.old//setupg.f ./setupg.f
*** ../src.old//setupg.f Tue Apr 20 03:38:20 1993
--- ./setupg.f Tue Jan 17 11:45:47 1995
***************
*** 4,10 ****
COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE
COMMON /TEMP/ CC(60,6),ZZ(60,6)
! COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2)
C SET-UP THE STEWART'S STO-6G EXPANSIONS
C 1S
ALLZ(1,1,1) =2.310303149D01
--- 4,10 ----
COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE
COMMON /TEMP/ CC(60,6),ZZ(60,6)
! COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2)
C SET-UP THE STEWART'S STO-6G EXPANSIONS
C 1S
ALLZ(1,1,1) =2.310303149D01
diff -cdN ../src.old//sympro.f ./sympro.f
*** ../src.old//sympro.f Tue Apr 20 03:38:20 1993
--- ./sympro.f Wed Jan 25 16:06:10 1995
***************
*** 2,8 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DELDIP(3,*)
! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
COMMON /ATOMS/ COORD, NATOMS, NVAR
--- 2,8 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DELDIP(3,*)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
COMMON /ATOMS/ COORD, NATOMS, NVAR
***************
*** 26,32 ****
SUBROUTINE SYMR
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
--- 26,32 ----
SUBROUTINE SYMR
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
***************
*** 391,397 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DIP(3,*)
! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
--- 391,397 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DIP(3,*)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
***************
*** 454,472 ****
C
IF (K .GT. L) THEN
IEL33 = (3*K*(3*K-1))/2 + 3*L
! TEMP(9) = 0.5 * H(IEL33)
! TEMP(8) = 0.5 * H(IEL33-1)
! TEMP(7) = 0.5 * H(IEL33-2)
! TEMP(6) = 0.5 * H(IEL33-K*3+1)
! TEMP(5) = 0.5 * H(IEL33-K*3)
! TEMP(4) = 0.5 * H(IEL33-K*3-1)
! TEMP(3) = 0.5 * H(IEL33-6*K+3)
! TEMP(2) = 0.5 * H(IEL33-6*K+2)
! TEMP(1) = 0.5 * H(IEL33-6*K+1)
ELSE
IEL33 = (3*L*(3*L-1))/2 + 3*K
! FACT = 1.0
! IF (L .LT. I) FACT = 0.5
TEMP(9) = FACT * H(IEL33)
TEMP(6) = FACT * H(IEL33-1)
TEMP(3) = FACT * H(IEL33-2)
--- 454,472 ----
C
IF (K .GT. L) THEN
IEL33 = (3*K*(3*K-1))/2 + 3*L
! TEMP(9) = 0.5D0 * H(IEL33)
! TEMP(8) = 0.5D0 * H(IEL33-1)
! TEMP(7) = 0.5D0 * H(IEL33-2)
! TEMP(6) = 0.5D0 * H(IEL33-K*3+1)
! TEMP(5) = 0.5D0 * H(IEL33-K*3)
! TEMP(4) = 0.5D0 * H(IEL33-K*3-1)
! TEMP(3) = 0.5D0 * H(IEL33-6*K+3)
! TEMP(2) = 0.5D0 * H(IEL33-6*K+2)
! TEMP(1) = 0.5D0 * H(IEL33-6*K+1)
ELSE
IEL33 = (3*L*(3*L-1))/2 + 3*K
! FACT = 1.0D0
! IF (L .LT. I) FACT = 0.5D0
TEMP(9) = FACT * H(IEL33)
TEMP(6) = FACT * H(IEL33-1)
TEMP(3) = FACT * H(IEL33-2)
***************
*** 495,509 ****
C Now, to do the diagonal term
C
IEL33 = (3*K*(3*K+1))/2
! TEMP(9) = 0.5 * H(IEL33)
! TEMP(8) = 0.5 * H(IEL33-1)
! TEMP(7) = 0.5 * H(IEL33-2)
TEMP(6) = TEMP(8)
! TEMP(5) = 0.5 * H(IEL33-K*3)
! TEMP(4) = 0.5 * H(IEL33-K*3-1)
TEMP(3) = TEMP(7)
TEMP(2) = TEMP(4)
! TEMP(1) = 0.5 * H(IEL33-6*K+1)
C
CALL MAT33(R(1,N), TEMP, TEMP2)
C
--- 495,509 ----
C Now, to do the diagonal term
C
IEL33 = (3*K*(3*K+1))/2
! TEMP(9) = 0.5D0 * H(IEL33)
! TEMP(8) = 0.5D0 * H(IEL33-1)
! TEMP(7) = 0.5D0 * H(IEL33-2)
TEMP(6) = TEMP(8)
! TEMP(5) = 0.5D0 * H(IEL33-K*3)
! TEMP(4) = 0.5D0 * H(IEL33-K*3-1)
TEMP(3) = TEMP(7)
TEMP(2) = TEMP(4)
! TEMP(1) = 0.5D0 * H(IEL33-6*K+1)
C
CALL MAT33(R(1,N), TEMP, TEMP2)
C
***************
*** 553,559 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION E(NUMAT*3), V(NUMAT*NUMAT*9)
! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*********************************************************************
--- 553,559 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION E(NUMAT*3), V(NUMAT*NUMAT*9)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*********************************************************************
***************
*** 598,604 ****
1 V(J*3-1+K*NVAR)*R(6,N)+
2 V(J*3 +K*NVAR)*R(9,N)
10 CONTINUE
! T2(K+1,N) = 0.0
DO 20 I = 1, NVAR
T2(K+1,N) = T2(K+1,N) + T1(I)*V(I+K*NVAR)
20 CONTINUE
--- 598,604 ----
1 V(J*3-1+K*NVAR)*R(6,N)+
2 V(J*3 +K*NVAR)*R(9,N)
10 CONTINUE
! T2(K+1,N) = 0.0D0
DO 20 I = 1, NVAR
T2(K+1,N) = T2(K+1,N) + T1(I)*V(I+K*NVAR)
20 CONTINUE
***************
*** 631,637 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DELDIP(3,*)
! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
--- 631,637 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION H(*), DELDIP(3,*)
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
*****************************************************************
***************
*** 821,827 ****
SUBROUTINE SYMP
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(9,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
CHARACTER*5 OPER
--- 821,827 ----
SUBROUTINE SYMP
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SYMOPC/ ISYMT(6)
CHARACTER*10 ISYMT
CHARACTER*5 OPER
***************
*** 1001,1007 ****
GOTO 20
ENDIF
ANG = ACOS(TRACE)
! AFULL = ACOS(-1.0)*2.D0
DO 10 I = 3, 18
ANS = I*ANG/AFULL
IF (ABS(ANS - NINT(ANS)) .LE. 2.5D-3) THEN
--- 1001,1007 ----
GOTO 20
ENDIF
ANG = ACOS(TRACE)
! AFULL = ACOS(-1.0D0)*2.D0
DO 10 I = 3, 18
ANS = I*ANG/AFULL
IF (ABS(ANS - NINT(ANS)) .LE. 2.5D-3) THEN
diff -cdN ../src.old//symtry.f ./symtry.f
*** ../src.old//symtry.f Tue Apr 20 03:38:20 1993
--- ./symtry.f Tue Jan 17 15:26:48 1995
***************
*** 1,7 ****
SUBROUTINE SYMTRY
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
C**********************************************************************
--- 1,7 ----
SUBROUTINE SYMTRY
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
C**********************************************************************
diff -cdN ../src.old//symtrz.f ./symtrz.f
*** ../src.old//symtrz.f Tue Apr 20 03:38:20 1993
--- ./symtrz.f Fri Jan 27 15:15:40 1995
***************
*** 167,173 ****
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
--- 167,173 ----
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
***************
*** 179,191 ****
DATA TOLER,BIG/ 0.1D0,1.D35 /
DO 2 I=1,3
DO 1 J=1,3
! 1 CUB(I,J)=0.
! 2 CUB(I,I)=1.
DO 3 I=1,20
CALL R00006(I,I)
3 IELEM(I)=0
DO 4 I=1,3
! 4 SHIFT(I)=0.
WMOL=0.D0
DO 5 I=1,NUMAT
WMOL=WMOL+ATMASS(I)
--- 179,191 ----
DATA TOLER,BIG/ 0.1D0,1.D35 /
DO 2 I=1,3
DO 1 J=1,3
! 1 CUB(I,J)=0.D0
! 2 CUB(I,I)=1.D0
DO 3 I=1,20
CALL R00006(I,I)
3 IELEM(I)=0
DO 4 I=1,3
! 4 SHIFT(I)=0.D0
WMOL=0.D0
DO 5 I=1,NUMAT
WMOL=WMOL+ATMASS(I)
***************
*** 198,204 ****
6 COORD(I,K)=COORD(I,K)-SHIFT(I)
DO 7 J=1,I
IJ=IJ+1
! F(IJ)=0.
DO 7 K=1,NUMAT
TERM=ATMASS(K)*COORD(I,K)*COORD(J,K)
7 F(IJ)=F(IJ)+TERM
--- 198,204 ----
6 COORD(I,K)=COORD(I,K)-SHIFT(I)
DO 7 J=1,I
IJ=IJ+1
! F(IJ)=0.D0
DO 7 K=1,NUMAT
TERM=ATMASS(K)*COORD(I,K)*COORD(J,K)
7 F(IJ)=F(IJ)+TERM
***************
*** 320,325 ****
--- 320,326 ----
EW(I)=TOTAL-EW(I)
DO 26 J=1,NUMAT
26 COORD(I,J)=COORD(I,J)+SHIFT(I)
+ JGROUP = 0
CALL R00008(JGROUP,NCODE)
IF(JGROUP.LT.1) IERROR=2
TOTAL=EW(1)*EW(2)*EW(3)/(SIG*SIG)
***************
*** 334,340 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM)
CALL R00005(COORD,-1)
--- 335,341 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM)
CALL R00005(COORD,-1)
***************
*** 352,363 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),NAT(NUMATM),WINK(2)
DATA BIG,TOLER / 1.D35,0.1/
! DATA WINK(1),WINK(2)/ 0.955316618125, 0.6523581398 /
GOTO (1,5),JUMP
1 IELEM(19)=1
INDEX=0
--- 353,364 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),NAT(NUMATM),WINK(2)
DATA BIG,TOLER / 1.D35,0.1/
! DATA WINK(1),WINK(2)/ 0.955316618125D0, 0.6523581398D0 /
GOTO (1,5),JUMP
1 IELEM(19)=1
INDEX=0
***************
*** 378,395 ****
BUFF1=SQRT(R(1,3)**2+R(3,3)**2)
IF(BUFF.GT.BUFF1) GOTO 3
R(1,1)= R(3,3)/BUFF1
! R(2,1)=0.
R(3,1)=-R(1,3)/BUFF1
GOTO 4
3 R(1,1)= R(2,3)/BUFF
R(2,1)=-R(1,3)/BUFF
! R(3,1)=0.
4 R(1,2)= R(2,3)*R(3,1)-R(2,1)*R(3,3)
R(2,2)= R(3,3)*R(1,1)-R(3,1)*R(1,3)
R(3,2)= R(1,3)*R(2,1)-R(1,1)*R(2,3)
CALL R00005(COORD,1)
RETURN
! 5 WINK2=0.
IF(IELEM(8).LT.1) GOTO 8
DO 6 I=1,2
JOTA=18-4*I
--- 379,396 ----
BUFF1=SQRT(R(1,3)**2+R(3,3)**2)
IF(BUFF.GT.BUFF1) GOTO 3
R(1,1)= R(3,3)/BUFF1
! R(2,1)=0.D0
R(3,1)=-R(1,3)/BUFF1
GOTO 4
3 R(1,1)= R(2,3)/BUFF
R(2,1)=-R(1,3)/BUFF
! R(3,1)=0.D0
4 R(1,2)= R(2,3)*R(3,1)-R(2,1)*R(3,3)
R(2,2)= R(3,3)*R(1,1)-R(3,1)*R(1,3)
R(3,2)= R(1,3)*R(2,1)-R(1,1)*R(2,3)
CALL R00005(COORD,1)
RETURN
! 5 WINK2=0.D0
IF(IELEM(8).LT.1) GOTO 8
DO 6 I=1,2
JOTA=18-4*I
***************
*** 400,407 ****
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
WINK2=-WINK2
! SINB=SIN(2.*WINK2)
! COSB=COS(2.*WINK2)
CALL R00002(COORD,SINB,COSB,1,3)
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
--- 401,408 ----
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
WINK2=-WINK2
! SINB=SIN(2.D0*WINK2)
! COSB=COS(2.D0*WINK2)
CALL R00002(COORD,SINB,COSB,1,3)
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
***************
*** 421,427 ****
IF(IELEM(9).GT.0) GOTO 9
WINK2=-WINK2
GOTO 10
! 9 CALL R00002(COORD,0.707106781186,0.707106781186,1,2)
10 CUB(1,1)=COS(WINK2)
CUB(3,3)=CUB(1,1)
CUB(1,3)=SIN(WINK2)
--- 422,428 ----
IF(IELEM(9).GT.0) GOTO 9
WINK2=-WINK2
GOTO 10
! 9 CALL R00002(COORD,0.707106781186D0,0.707106781186D0,1,2)
10 CUB(1,1)=COS(WINK2)
CUB(3,3)=CUB(1,1)
CUB(1,3)=SIN(WINK2)
***************
*** 442,448 ****
DIMENSION HELP(3,3),FMAT(3,3)
DO 1 I=1,3
DO 1 J=1,3
! HELP(I,J)=0.
DO 1 K=1,3
DO 1 L=1,3
1 HELP(I,J)=HELP(I,J)+FMAT(I,L)*FMAT(J,K)*ELEM(L,K,IPLACE)
--- 443,449 ----
DIMENSION HELP(3,3),FMAT(3,3)
DO 1 I=1,3
DO 1 J=1,3
! HELP(I,J)=0.D0
DO 1 K=1,3
DO 1 L=1,3
1 HELP(I,J)=HELP(I,J)+FMAT(I,L)*FMAT(J,K)*ELEM(L,K,IPLACE)
***************
*** 458,464 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),HELP(3)
IF(JUMP.LT.0) GOTO 3
--- 459,465 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),HELP(3)
IF(JUMP.LT.0) GOTO 3
***************
*** 466,472 ****
DO 1 J=1,3
1 HELP(J)=COORD(J,I)
DO 2 J=1,3
! COORD(J,I)=0.
DO 2 K=1,3
2 COORD(J,I)=COORD(J,I)+R(K,J)*HELP(K)
RETURN
--- 467,473 ----
DO 1 J=1,3
1 HELP(J)=COORD(J,I)
DO 2 J=1,3
! COORD(J,I)=0.D0
DO 2 K=1,3
2 COORD(J,I)=COORD(J,I)+R(K,J)*HELP(K)
RETURN
***************
*** 474,480 ****
DO 4 J=1,3
4 HELP(J)=COORD(J,I)
DO 5 J=1,3
! COORD(J,I)=0.
DO 5 K=1,3
5 COORD(J,I)=COORD(J,I)+R(J,K)*HELP(K)
RETURN
--- 475,481 ----
DO 4 J=1,3
4 HELP(J)=COORD(J,I)
DO 5 J=1,3
! COORD(J,I)=0.D0
DO 5 K=1,3
5 COORD(J,I)=COORD(J,I)+R(J,K)*HELP(K)
RETURN
***************
*** 507,513 ****
DATA J(1,18),J(2,18),J(3,18) / 12 , 0 , -1 /
DATA J(1,19),J(2,19),J(3,19) / 5 , 0 , -1 /
DATA J(1,20),J(2,20),J(3,20) / 0 , 0 , -1 /
! DATA TWOPI / 6.283185308 /
DO 2 I=1,3
DO 1 K=1,3
1 ELEM(I,K,IPLACE)=0.
--- 508,514 ----
DATA J(1,18),J(2,18),J(3,18) / 12 , 0 , -1 /
DATA J(1,19),J(2,19),J(3,19) / 5 , 0 , -1 /
DATA J(1,20),J(2,20),J(3,20) / 0 , 0 , -1 /
! DATA TWOPI / 6.283185308D0 /
DO 2 I=1,3
DO 1 K=1,3
1 ELEM(I,K,IPLACE)=0.
***************
*** 521,528 ****
ELEM(1,2,IPLACE)=-ELEM(2,1,IPLACE)
3 IF((IOPER.EQ.8).OR.(IOPER.EQ.15)) CALL R00004(CUB,IPLACE)
RETURN
! 4 ELEM(1,2,IPLACE)=1.
! ELEM(2,1,IPLACE)=1.
RETURN
END
C
--- 522,529 ----
ELEM(1,2,IPLACE)=-ELEM(2,1,IPLACE)
3 IF((IOPER.EQ.8).OR.(IOPER.EQ.15)) CALL R00004(CUB,IPLACE)
RETURN
! 4 ELEM(1,2,IPLACE)=1.D0
! ELEM(2,1,IPLACE)=1.D0
RETURN
END
C
***************
*** 532,538 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION NAT(NUMATM),COORD(3,NUMATM),HELP(3),E(3,3)
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
DATA TOLER / 0.01 D0/
IRESUL=1
--- 533,539 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION NAT(NUMATM),COORD(3,NUMATM),HELP(3),E(3,3)
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
DATA TOLER / 0.01 D0/
IRESUL=1
***************
*** 932,938 ****
.3HSIU , 1 , 1 , -1 ,
.3HPIU , 2 , 0 , -2 ,
.3HDEU , 2 , -2 , -2 /
! SIG=1.
I=IGROUP
IF(NCODE.LT.0) GOTO 2
IGROUP=0
--- 933,939 ----
.3HSIU , 1 , 1 , -1 ,
.3HPIU , 2 , 0 , -2 ,
.3HDEU , 2 , -2 , -2 /
! SIG=1.D0
I=IGROUP
IF(NCODE.LT.0) GOTO 2
IGROUP=0
***************
*** 969,981 ****
JX(2,1)=1
JX(3,1)=0
J2=J2+JX(2,K)
! BUFF=1.
3 IF(BUFF.LT.10.) GOTO 4
NZZ=JTAB(JGROUP)
NZ=NZZ/10
FZ=NZ
FN=NZZ-10*NZ
! BUFF=2.*COS(6.283185307179*FN/FZ)
4 T(I,K)=BUFF
LINA=IGROUP-41
RETURN
--- 970,982 ----
JX(2,1)=1
JX(3,1)=0
J2=J2+JX(2,K)
! BUFF=1.D0
3 IF(BUFF.LT.10.) GOTO 4
NZZ=JTAB(JGROUP)
NZ=NZZ/10
FZ=NZ
FN=NZZ-10*NZ
! BUFF=2.D0*COS(6.283185307179D0*FN/FZ)
4 T(I,K)=BUFF
LINA=IGROUP-41
RETURN
***************
*** 988,994 ****
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION HELP(3,3),NAT(NUMATM),COORD(3,NUMATM)
--- 989,995 ----
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION HELP(3,3),NAT(NUMATM),COORD(3,NUMATM)
***************
*** 1008,1014 ****
IF(JOT.EQ.1) GOTO 5
DO 3 J=1,3
DO 3 K=1,3
! HELP(J,K)=0.
DO 3 L=1,3
3 HELP(J,K)=HELP(J,K)+ELEM(J,L,JOT)*ELEM(L,K,I)
DO 4 J=1,3
--- 1009,1015 ----
IF(JOT.EQ.1) GOTO 5
DO 3 J=1,3
DO 3 K=1,3
! HELP(J,K)=0.D0
DO 3 L=1,3
3 HELP(J,K)=HELP(J,K)+ELEM(J,L,JOT)*ELEM(L,K,I)
DO 4 J=1,3
***************
*** 1033,1041 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! CHARACTER*4 NAME,IFRA,NAMES, JX, NAMO, ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
--- 1034,1042 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! CHARACTER*4 NAME,ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
***************
*** 1057,1063 ****
I=0
3 IK=I+1
DO 4 J=1,J1
! 4 CHAR(J)=0.
5 I=I+1
IF(I.GT.NORBS) GOTO 10
DO 6 J=1,J1
--- 1058,1064 ----
I=0
3 IK=I+1
DO 4 J=1,J1
! 4 CHAR(J)=0.D0
5 I=I+1
IF(I.GT.NORBS) GOTO 10
DO 6 J=1,J1
***************
*** 1087,1103 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM),E(3,3,20)
DIMENSION H(5),P(3),D(5),IP(2,3),ID(2,5),LOC(2,50)
EQUIVALENCE (ELEM(1,1,1),E(1,1,1))
! R00011=1.
IF(IOPER.EQ.1) RETURN
DO 1 I=1,NORBS
! VECT(1,I)=0.
! 1 VECT(2,I)=0.
DO 13 IATOM=1,NUMAT
JATOM=JELEM(IOPER,IATOM)
KI=0
--- 1088,1104 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM),E(3,3,20)
DIMENSION H(5),P(3),D(5),IP(2,3),ID(2,5),LOC(2,50)
EQUIVALENCE (ELEM(1,1,1),E(1,1,1))
! R00011=1.D0
IF(IOPER.EQ.1) RETURN
DO 1 I=1,NORBS
! VECT(1,I)=0.D0
! 1 VECT(2,I)=0.D0
DO 13 IATOM=1,NUMAT
JATOM=JELEM(IOPER,IATOM)
KI=0
***************
*** 1178,1192 ****
KI=KI-5
GOTO 5
13 CONTINUE
! C1=0.
! C2=0.
DO 14 I=1,NORBS
C1=C1+VECT(1,I)*VECT(1,I)
14 C2=C2+VECT(1,I)*VECT(2,I)
IF(ABS(C1).LT.1.E-5) GOTO 15
R00011=C2/C1
RETURN
! 15 R00011=100.
RETURN
16 IERROR=98
RETURN
--- 1179,1193 ----
KI=KI-5
GOTO 5
13 CONTINUE
! C1=0.D0
! C2=0.D0
DO 14 I=1,NORBS
C1=C1+VECT(1,I)*VECT(1,I)
14 C2=C2+VECT(1,I)*VECT(2,I)
IF(ABS(C1).LT.1.E-5) GOTO 15
R00011=C2/C1
RETURN
! 15 R00011=100.D0
RETURN
16 IERROR=98
RETURN
***************
*** 1199,1208 ****
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION D(5),H(5),T1(5,5,12),S(3,3)
IF(NDORBS.GT.0) GOTO 4
NDORBS=1
DO 1 I=1,3
--- 1200,1210 ----
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION D(5),H(5),T1(5,5,12),S(3,3)
+ CHARACTER JX*4
IF(NDORBS.GT.0) GOTO 4
NDORBS=1
DO 1 I=1,3
***************
*** 1216,1226 ****
CALL R00013(S,T1,K)
3 CONTINUE
4 DO 5 I=1,5
! H(I)=0.
DO 5 J=1,5
5 H(I)=H(I)+T1(I,J,1)*D(J)
DO 6 I=1,5
! D(I)=0.
DO 6 J=1,5
6 D(I)=D(I)+T1(I,J,IOPER)*H(J)
RETURN
--- 1218,1228 ----
CALL R00013(S,T1,K)
3 CONTINUE
4 DO 5 I=1,5
! H(I)=0.D0
DO 5 J=1,5
5 H(I)=H(I)+T1(I,J,1)*D(J)
DO 6 I=1,5
! D(I)=0.D0
DO 6 J=1,5
6 D(I)=D(I)+T1(I,J,IOPER)*H(J)
RETURN
***************
*** 1232,1239 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3,3),T(5,5,12),F(2,4)
LOGICAL RIGHT
! DATA PI,TOL,S12 / 3.1415926536 ,0.001,3.46410161513 /
! DATA S3,ONE / 1.73205080756 , 1. /
R1=R(2,1)*R(3,2)-R(3,1)*R(2,2)
R2=R(3,1)*R(1,2)-R(1,1)*R(3,2)
R3=R(1,1)*R(2,2)-R(2,1)*R(1,2)
--- 1234,1241 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3,3),T(5,5,12),F(2,4)
LOGICAL RIGHT
! DATA PI,TOL,S12 / 3.1415926536D0 ,0.001D0,3.46410161513D0 /
! DATA S3,ONE / 1.73205080756D0 , 1.D0 /
R1=R(2,1)*R(3,2)-R(3,1)*R(2,2)
R2=R(3,1)*R(1,2)-R(1,1)*R(3,2)
R3=R(1,1)*R(2,2)-R(2,1)*R(1,2)
***************
*** 1245,1251 ****
ARG=R3
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
B= ACOS(ARG)
! SINA=SQRT(1.-ARG*ARG)
IF(SINA.LT.TOL) GOTO 1
ARG=R(3,2)/SINA
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
--- 1247,1253 ----
ARG=R3
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
B= ACOS(ARG)
! SINA=SQRT(1.D0-ARG*ARG)
IF(SINA.LT.TOL) GOTO 1
ARG=R(3,2)/SINA
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
***************
*** 1257,1263 ****
1 ARG=R(1,2)
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
G= ASIN(ARG)
! A=0.
2 F(1,1)=A
F(1,2)=A
F(1,3)=PI-A
--- 1259,1265 ----
1 ARG=R(1,2)
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
G= ASIN(ARG)
! A=0.D0
2 F(1,1)=A
F(1,2)=A
F(1,3)=PI-A
***************
*** 1279,1318 ****
4 G=-G
A=-A
B=-B
! E1=COS(B*0.5)
! X1=-SIN(B*0.5)
E2=E1*E1
E3=E1*E2
E4=E2*E2
X2=X1*X1
X3=X1*X2
X4=X2*X2
! TA=2.*A
! TG=2.*G
T(1,1,IOPER)=E4*COS(TA+TG)+X4*COS(TA-TG)
! T(1,2,IOPER)=2.*E3*X1*COS(A+TG)-2.*E1*X3*COS(A-TG)
! T(1,3,IOPER)=2.*S3*E2*X2*COS(TG)
! T(1,4,IOPER)=2.*E3*X1*SIN(A+TG)-2.*E1*X3*SIN(A-TG)
T(1,5,IOPER)=E4*SIN(TA+TG)+X4*SIN(TA-TG)
! T(2,1,IOPER)=2.*E1*X3*COS(TA-G)-2.*E3*X1*COS(TA+G)
! T(2,2,IOPER)=(E4-3.*E2*X2)*COS(A+G)-(3.*E2*X2-X4)*COS(A-G)
! T(2,3,IOPER)=2.*S3*(E3*X1-E1*X3)*COS(G)
! T(2,4,IOPER)=(E4-3.*E2*X2)*SIN(A+G)-(3.*E2*X2-X4)*SIN(A-G)
! T(2,5,IOPER)=-2.*E3*X1*SIN(TA+G)+2.*E1*X3*SIN(TA-G)
T(3,1,IOPER)=S12*E2*X2*COS(TA)
T(3,2,IOPER)=-S12*(E3*X1-E1*X3)*COS(A)
! T(3,3,IOPER)=E4-4.*E2*X2+X4
T(3,4,IOPER)=-S12*(E3*X1-E1*X3)*SIN(A)
T(3,5,IOPER)=S12*E2*X2*SIN(TA)
! T(4,1,IOPER)=2.*E1*X3*SIN(TA-G)+2.*E3*X1*SIN(TA+G)
! T(4,2,IOPER)=-(E4-3.*E2*X2)*SIN(A+G)-(3.*E2*X2-X4)*SIN(A-G)
! T(4,3,IOPER)=-2.*S3*(E3*X1-E1*X3)*SIN(G)
! T(4,4,IOPER)=(E4-3.*E2*X2)*COS(A+G)+(3.*E2*X2-X4)*COS(A-G)
! T(4,5,IOPER)=-2.*E3*X1*COS(TA+G)-2.*E1*X3*COS(TA-G)
T(5,1,IOPER)=-E4*SIN(TA+TG)+X4*SIN(TA-TG)
! T(5,2,IOPER)=-2.*E3*X1*SIN(A+TG)-2.*E1*X3*SIN(A-TG)
! T(5,3,IOPER)=-2.*S3*E2*X2*SIN(TG)
! T(5,4,IOPER)=2.*E3*X1*COS(A+TG)+2.*E1*X3*COS(A-TG)
T(5,5,IOPER)=E4*COS(TA+TG)-X4*COS(TA-TG)
IF(RIGHT) RETURN
DO 5 I=1,5
--- 1281,1320 ----
4 G=-G
A=-A
B=-B
! E1=COS(B*0.5D0)
! X1=-SIN(B*0.5D0)
E2=E1*E1
E3=E1*E2
E4=E2*E2
X2=X1*X1
X3=X1*X2
X4=X2*X2
! TA=2.D0*A
! TG=2.D0*G
T(1,1,IOPER)=E4*COS(TA+TG)+X4*COS(TA-TG)
! T(1,2,IOPER)=2.D0*E3*X1*COS(A+TG)-2.D0*E1*X3*COS(A-TG)
! T(1,3,IOPER)=2.D0*S3*E2*X2*COS(TG)
! T(1,4,IOPER)=2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG)
T(1,5,IOPER)=E4*SIN(TA+TG)+X4*SIN(TA-TG)
! T(2,1,IOPER)=2.D0*E1*X3*COS(TA-G)-2.D0*E3*X1*COS(TA+G)
! T(2,2,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)-(3.D0*E2*X2-X4)*COS(A-G)
! T(2,3,IOPER)=2.D0*S3*(E3*X1-E1*X3)*COS(G)
! T(2,4,IOPER)=(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G)
! T(2,5,IOPER)=-2.D0*E3*X1*SIN(TA+G)+2.D0*E1*X3*SIN(TA-G)
T(3,1,IOPER)=S12*E2*X2*COS(TA)
T(3,2,IOPER)=-S12*(E3*X1-E1*X3)*COS(A)
! T(3,3,IOPER)=E4-4.D0*E2*X2+X4
T(3,4,IOPER)=-S12*(E3*X1-E1*X3)*SIN(A)
T(3,5,IOPER)=S12*E2*X2*SIN(TA)
! T(4,1,IOPER)=2.D0*E1*X3*SIN(TA-G)+2.D0*E3*X1*SIN(TA+G)
! T(4,2,IOPER)=-(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G)
! T(4,3,IOPER)=-2.D0*S3*(E3*X1-E1*X3)*SIN(G)
! T(4,4,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)+(3.D0*E2*X2-X4)*COS(A-G)
! T(4,5,IOPER)=-2.D0*E3*X1*COS(TA+G)-2.D0*E1*X3*COS(TA-G)
T(5,1,IOPER)=-E4*SIN(TA+TG)+X4*SIN(TA-TG)
! T(5,2,IOPER)=-2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG)
! T(5,3,IOPER)=-2.D0*S3*E2*X2*SIN(TG)
! T(5,4,IOPER)=2.D0*E3*X1*COS(A+TG)+2.D0*E1*X3*COS(A-TG)
T(5,5,IOPER)=E4*COS(TA+TG)-X4*COS(TA-TG)
IF(RIGHT) RETURN
DO 5 I=1,5
***************
*** 1334,1370 ****
IJ=IJ+1
A(I,J)=F(IJ)
A(J,I)=F(IJ)
! V(I,J)=0.
! 1 V(J,I)=0.
! 2 V(J,J)=1.
N1=N-1
! ZETA=10.
! 3 SS=0.
DO 4 J=1,N1
DO 4 I=J,N1
IRG=I+1
4 SS=SS+ABS(A(IRG,J))
IF(SS-TOLER) 21,21,5
! 5 TAU=0.
DO 20 I=1,N
I1=I+1
IF(N-I1) 20,6,6
6 DO 19 J=I1,N
IF(ABS(A(J,I)).LT.1.E-30) GOTO 19
! THETA=0.5*(A(J,J)-A(I,I))/A(J,I)
IF(ABS(THETA)-ZETA) 7,7,19
! 7 T=1.
IF(THETA) 8,9,9
! 8 T=-1.
! 9 T=1./(THETA+T*SQRT(1.+THETA*THETA))
! C=1./SQRT(1.+T*T)
S=C*T
! H=2.*A(J,I)
HC=S*H*(S*THETA-C)
A(I,I)=A(I,I)+HC
A(J,J)=A(J,J)-HC
! A(J,I)=-H*C*(S*THETA-0.5*(C-S*S/C))
! TAU=TAU+1.
IF(I.LT.2) GOTO 11
DO 10 IG=2,I
IRS=IG-1
--- 1336,1372 ----
IJ=IJ+1
A(I,J)=F(IJ)
A(J,I)=F(IJ)
! V(I,J)=0.D0
! 1 V(J,I)=0.D0
! 2 V(J,J)=1.D0
N1=N-1
! ZETA=10.D0
! 3 SS=0.D0
DO 4 J=1,N1
DO 4 I=J,N1
IRG=I+1
4 SS=SS+ABS(A(IRG,J))
IF(SS-TOLER) 21,21,5
! 5 TAU=0.D0
DO 20 I=1,N
I1=I+1
IF(N-I1) 20,6,6
6 DO 19 J=I1,N
IF(ABS(A(J,I)).LT.1.E-30) GOTO 19
! THETA=0.5D0*(A(J,J)-A(I,I))/A(J,I)
IF(ABS(THETA)-ZETA) 7,7,19
! 7 T=1.D0
IF(THETA) 8,9,9
! 8 T=-1.D0
! 9 T=1.D0/(THETA+T*SQRT(1.D0+THETA*THETA))
! C=1.D0/SQRT(1.D0+T*T)
S=C*T
! H=2.D0*A(J,I)
HC=S*H*(S*THETA-C)
A(I,I)=A(I,I)+HC
A(J,J)=A(J,J)-HC
! A(J,I)=-H*C*(S*THETA-0.5D0*(C-S*S/C))
! TAU=TAU+1.D0
IF(I.LT.2) GOTO 11
DO 10 IG=2,I
IRS=IG-1
***************
*** 1389,1396 ****
18 V(IG,I)=H
19 CONTINUE
20 CONTINUE
! H=0.5*FLOAT(N*(N-1))
! ZETA=ZETA**(2.5-TAU/H)
GOTO 3
21 DO 22 J=1,N
22 EW(J)=A(J,J)
--- 1391,1398 ----
18 V(IG,I)=H
19 CONTINUE
20 CONTINUE
! H=0.5D0*FLOAT(N*(N-1))
! ZETA=ZETA**(2.5D0-TAU/H)
GOTO 3
21 DO 22 J=1,N
22 EW(J)=A(J,J)
***************
*** 1421,1427 ****
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
DIMENSION CHAR(12),COEFF(12)
--- 1423,1429 ----
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
DIMENSION CHAR(12),COEFF(12)
***************
*** 1439,1455 ****
GOTO 5
3 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
! ANGLE=2.*COS(6.283185308*FLOAT(JK)/FLOAT(JP))
! CHAR(I)=FLOAT(JX(6,I))*(ANGLE-1.)
GOTO 5
4 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
! ANGLE=2.*COS(6.283185308*FLOAT(JK)/FLOAT(JP))
! CHAR(I)=FLOAT(JX(6,I)-2)*(ANGLE+1.)
! 5 CHAR(I)=CHAR(I)*FLOAT(JX(2,I))
! ORDER=FLOAT(J2)
DO 7 I=1,I1
! COEFF(I)=0.1
DO 6 J=1,J1
6 COEFF(I)=COEFF(I)+CHAR(J)*T(I,J)/ORDER
IF(COEFF(I).LT.1.) GOTO 7
--- 1441,1457 ----
GOTO 5
3 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
! ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP))
! CHAR(I)=DBLE(JX(6,I))*(ANGLE-1.D0)
GOTO 5
4 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
! ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP))
! CHAR(I)=DBLE(JX(6,I)-2)*(ANGLE+1.D0)
! 5 CHAR(I)=CHAR(I)*DBLE(JX(2,I))
! ORDER=DBLE(J2)
DO 7 I=1,I1
! COEFF(I)=0.1D0
DO 6 J=1,J1
6 COEFF(I)=COEFF(I)+CHAR(J)*T(I,J)/ORDER
IF(COEFF(I).LT.1.) GOTO 7
Binary files ../src.old//temp.dvi and ./temp.dvi differ
diff -cdN ../src.old//test.csh ./test.csh
*** ../src.old//test.csh Fri Apr 2 01:46:52 1993
--- ./test.csh Tue Jan 17 16:29:42 1995
***************
*** 15,21 ****
setenv FOR020 $job.ump
setenv SETUP SETUP.DAT
setenv SHUTDOWN $job.end
! time mopac.exe $job <$job.dat
#time mopac.exe $job <$job.dat &
#sleep 5
#tail -67f $job.out
--- 15,21 ----
setenv FOR020 $job.ump
setenv SETUP SETUP.DAT
setenv SHUTDOWN $job.end
! time ./mopac $job <$job.dat
#time mopac.exe $job <$job.dat &
#sleep 5
#tail -67f $job.out
diff -cdN ../src.old//test_cos.out ./test_cos.out
*** ../src.old//test_cos.out Fri Apr 2 01:47:40 1993
--- ./test_cos.out
***************
*** 1,184 ****
- *******************************************************************************
- ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK **
- *******************************************************************************
-
- AM1 CALCULATION RESULTS
-
-
- *******************************************************************************
- * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:47:31 1993
- * DEBUG - DEBUG OPTION TURNED ON
- *
- *
- *
- * CHARGE ON SYSTEM = 1
- *
- *
- *
- * GRADIENTS- ALL GRADIENTS TO BE PRINTED
- * T= - A TIME OF 3600.0 SECONDS REQUESTED
- * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
- * 1SCF - DO 1 SCF AND THEN STOP
- * AM1 - THE AM1 HAMILTONIAN TO BE USED
- * DEBUG KEYWORDS USED: NSPA=60 EPS=78.4
- ***********************************************************************030BY030
- DEBUG NSPA=60 GRADIENTS 1SCF EPS=78.4 AM1 CHARGE=1
- Ammonia (solution phase geometry)
- Heat of Formation should be 59.766 kcal/mol and the gradient should be small.
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 H
- 2 N 1.01578 * 1
- 3 H 1.01578 * 109.47122 * 2 1
- 4 H 1.01578 * 109.47122 * -120.00000 * 2 1 3
- 5 H 1.01578 * 109.47122 * 120.00000 * 2 1 3
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 H 0.0000 0.0000 0.0000
- 2 N 1.0158 0.0000 0.0000
- 3 H 1.3544 0.9577 0.0000
- 4 H 1.3544 -0.4788 -0.8294
- 5 H 1.3544 -0.4788 0.8294
-
-
- MOLECULAR POINT GROUP : TD
- H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
- N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
-
-
- RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
-
-
- INTERATOMIC DISTANCES
- 0
- H 1 N 2 H 3 H 4 H 5
- ------------------------------------------------------------------
- H 1 0.000000
- N 2 1.015785 0.000000
- H 3 1.658769 1.015785 0.000000
- H 4 1.658769 1.015785 1.658769 0.000000
- H 5 1.658769 1.015785 1.658769 1.658769 0.000000
-
- -------------------------------------------------------------------------------
- DEBUG NSPA=60 GRADIENTS 1SCF EPS=78.4 AM1 CHARGE=1
- Ammonia (solution phase geometry)
- Heat of Formation should be 59.766 kcal/mol and the gradient should be small.
-
-
- 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
- SCF FIELD WAS ACHIEVED
-
-
- AM1 CALCULATION
- VERSION 7.00
- Fri Apr 2 08:47:39 1993
-
-
-
-
- FINAL HEAT OF FORMATION = 59.76636 KCAL
-
-
- TOTAL ENERGY = -259.34423 EV
- ELECTRONIC ENERGY = -193.12913 EV
- CORE-CORE REPULSION = -66.21510 EV
-
- GRADIENT NORM = 0.34934
- IONIZATION POTENTIAL = 16.97079
- NO. OF FILLED LEVELS = 4
- MOLECULAR WEIGHT = 18.038
-
-
- SCF CALCULATIONS = 2
- COMPUTATION TIME = 7.040 SECONDS
-
-
-
- FINAL POINT AND DERIVATIVES
-
- PARAMETER ATOM TYPE VALUE GRADIENT
- 1 2 N BOND 1.015785 0.180670 KCAL/ANGSTROM
- 2 3 H BOND 1.015785 0.095515 KCAL/ANGSTROM
- 3 3 H ANGLE 109.471221 -0.137652 KCAL/RADIAN
- 4 4 H BOND 1.015785 0.050770 KCAL/ANGSTROM
- 5 4 H ANGLE 109.471221 -0.092758 KCAL/RADIAN
- 6 4 H DIHEDRAL -120.000000 0.079078 KCAL/RADIAN
- 7 5 H BOND 1.015785 0.199945 KCAL/ANGSTROM
- 8 5 H ANGLE 109.471221 -0.057039 KCAL/RADIAN
- 9 5 H DIHEDRAL 120.000000 0.025699 KCAL/RADIAN
-
-
-
-
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 H
- 2 N 1.01578 * 1
- 3 H 1.01578 * 109.47122 * 2 1
- 4 H 1.01578 * 109.47122 * -120.00000 * 2 1 3
- 5 H 1.01578 * 109.47122 * 120.00000 * 2 1 3
-
-
- INTERATOMIC DISTANCES
- 0
- H 1 N 2 H 3 H 4 H 5
- ------------------------------------------------------------------
- H 1 0.000000
- N 2 1.015785 0.000000
- H 3 1.658769 1.015785 0.000000
- H 4 1.658769 1.015785 1.658769 0.000000
- H 5 1.658769 1.015785 1.658769 1.658769 0.000000
-
-
- MOLECULAR POINT GROUP : TD
-
-
- EIGENVALUES
-
- -35.52091 -16.97489 -16.97378 -16.97079 3.14110 5.20916 5.21101 5.21595
-
-
- NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
-
- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
- 1 H 0.2668 0.7332
- 2 N -0.0683 5.0683
- 3 H 0.2672 0.7328
- 4 H 0.2676 0.7324
- 5 H 0.2668 0.7332
- DIPOLE X Y Z TOTAL
- POINT-CHG. 0.002 0.000 -0.003 0.004
- HYBRID 0.000 0.000 0.001 0.001
- SUM 0.002 0.000 -0.003 0.003
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 H -1.0158 0.0000 0.0000
- 2 N 0.0000 0.0000 0.0000
- 3 H 0.3386 0.9577 0.0000
- 4 H 0.3386 -0.4788 -0.8294
- 5 H 0.3386 -0.4788 0.8294
-
-
- ATOMIC ORBITAL ELECTRON POPULATIONS
-
- 0.73320 1.40630 1.22037 1.22073 1.22090 0.73285 0.73244 0.73322
-
-
-
- TOTAL CPU TIME: 7.11 SECONDS
-
- == MOPAC DONE ==
--- 0 ----
diff -cdN ../src.old//test_ef_.out ./test_ef_.out
*** ../src.old//test_ef_.out Fri Apr 2 01:53:50 1993
--- ./test_ef_.out
***************
*** 1,164 ****
- *******************************************************************************
- ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK **
- *******************************************************************************
-
- MNDO CALCULATION RESULTS
-
-
- *******************************************************************************
- * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:53:45 1993
- * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
- * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED
- * T= - A TIME OF 3600.0 SECONDS REQUESTED
- * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
- * EF - USE EF ROUTINE FOR MINIMUM SEARCH
- * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED
- ***********************************************************************030BY030
- GEO-OK XYZ NOINTER EF
- Test of optimizing all cartesian coordinates
- Heat should be -56.993
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 H
- 2 C 1.10000 * 1
- 3 F 1.30000 * 112.61986 * 2 1
- 4 Cl 1.68819 * 107.22798 * -119.74488 * 2 1 3
- 5 Br 1.87083 * 105.50136 * 123.69007 * 2 1 3
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 H 0.0000 0.0000 0.0000
- 2 C 1.1000 0.0000 0.0000
- 3 F 1.6000 1.2000 0.0000
- 4 Cl 1.6000 -0.8000 -1.4000
- 5 Br 1.6000 -1.0000 1.5000
-
-
- MOLECULAR POINT GROUP : C1
- H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
- C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
- F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978)
- Cl: (MNDO): M.J.S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983)
- Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983)
-
-
- RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 13
-
- DIAGONAL MATRIX USED AS START HESSIAN
-
- CYCLE: 1 TIME: 0.43 TIME LEFT: 3599.6 GRAD.: 153.116 HEAT:-48.24605
- CYCLE: 2 TIME: 0.27 TIME LEFT: 3599.3 GRAD.: 128.932 HEAT:-51.79969
- CYCLE: 3 TIME: 0.28 TIME LEFT: 3599.0 GRAD.: 68.324 HEAT:-54.74900
- CYCLE: 4 TIME: 0.31 TIME LEFT: 3598.7 GRAD.: 19.852 HEAT:-56.64223
- CYCLE: 5 TIME: 0.33 TIME LEFT: 3598.4 GRAD.: 5.923 HEAT:-56.85348
- CYCLE: 6 TIME: 0.30 TIME LEFT: 3598.1 GRAD.: 5.057 HEAT:-56.88486
- CYCLE: 7 TIME: 0.32 TIME LEFT: 3597.8 GRAD.: 4.593 HEAT:-56.92380
- CYCLE: 8 TIME: 0.32 TIME LEFT: 3597.4 GRAD.: 2.256 HEAT:-56.97384
- CYCLE: 9 TIME: 0.29 TIME LEFT: 3597.1 GRAD.: 1.454 HEAT:-56.98052
- CYCLE: 10 TIME: 0.28 TIME LEFT: 3596.9 GRAD.: 1.295 HEAT:-56.98650
- CYCLE: 11 TIME: 0.29 TIME LEFT: 3596.6 GRAD.: 1.218 HEAT:-56.99114
- CYCLE: 12 TIME: 0.28 TIME LEFT: 3596.3 GRAD.: 0.890 HEAT:-56.99334
-
- RMS GRADIENT = 0.89032 IS LESS THAN CUTOFF = 1.00000
-
-
-
- -------------------------------------------------------------------------------
- GEO-OK XYZ NOINTER EF
- Test of optimizing all cartesian coordinates
- Heat should be -56.993
-
-
- GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
- SCF FIELD WAS ACHIEVED
-
-
- MNDO CALCULATION
- VERSION 7.00
- Fri Apr 2 08:53:50 1993
-
-
-
-
- FINAL HEAT OF FORMATION = -56.99334 KCAL
-
-
- TOTAL ENERGY = -1324.26642 EV
- ELECTRONIC ENERGY = -2849.75635 EV
- CORE-CORE REPULSION = 1525.48993 EV
-
- IONIZATION POTENTIAL = 12.33069
- NO. OF FILLED LEVELS = 13
- MOLECULAR WEIGHT = 147.374
-
-
- SCF CALCULATIONS = 13
- COMPUTATION TIME = 3.840 SECONDS
-
-
-
-
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 H
- 2 C 1.11628 * 1
- 3 F 1.32986 * 112.39404 * 2 1
- 4 Cl 1.81072 * 106.46343 * -121.44477 * 2 1 3
- 5 Br 1.90235 * 106.27491 * 123.19352 * 2 1 3
-
-
- MOLECULAR POINT GROUP : C1
-
-
- EIGENVALUES
-
- -48.02002 -29.36448 -26.33058 -24.89318 -19.24703 -18.86622 -18.64484 -14.98129
- -14.53210 -13.51194 -12.97175 -12.53882 -12.33069 -0.95526 -0.37448 2.27183
- 3.57723
-
-
- NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
-
- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
- 1 H 0.0785 0.9215
- 2 C 0.3232 3.6768
- 3 F -0.1738 7.1738
- 4 Cl -0.1565 7.1565
- 5 Br -0.0714 7.0714
- DIPOLE X Y Z TOTAL
- POINT-CHG. -1.412 -0.002 0.590 1.530
- HYBRID -0.063 0.004 -0.127 0.142
- SUM -1.475 0.002 0.463 1.546
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 H -1.1800 0.1200 -0.0200
- 2 C -0.0637 0.1200 -0.0200
- 3 F 0.4429 1.3496 -0.0200
- 4 Cl 0.4494 -0.7859 -1.5015
- 5 Br 0.4694 -0.8797 1.5081
-
-
- ATOMIC ORBITAL ELECTRON POPULATIONS
-
- 0.92154 1.24063 0.90933 0.72569 0.80114 1.88369 1.88433 1.46292
- 1.94282 1.98745 1.93573 1.77829 1.45507 1.99047 1.93547 1.73483
- 1.41061
-
-
-
- TOTAL CPU TIME: 3.87 SECONDS
-
- == MOPAC DONE ==
--- 0 ----
diff -cdN ../src.old//test_gre.out ./test_gre.out
*** ../src.old//test_gre.out Fri Apr 2 01:55:22 1993
--- ./test_gre.out
***************
*** 1,522 ****
- *******************************************************************************
- ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK **
- *******************************************************************************
-
- PM3 CALCULATION RESULTS
-
-
- *******************************************************************************
- * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:54:22 1993
- * VECTORS - FINAL EIGENVECTORS TO BE PRINTED
- * GREEN - RUN DANOVICH'S GREEN'S FUNCTION CALCN.
- * T= - A TIME OF 3600.0 SECONDS REQUESTED
- * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
- * 1SCF - DO 1 SCF AND THEN STOP
- * PM3 - THE PM3 HAMILTONIAN TO BE USED
- * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
- ***********************************************************************030BY030
- 1SCF PM3 PRECISE GREENF VECT
- TEST FOR MOPAC 7.0 FOR J.J.P.STEWART
- dimethoxy-s-tetrazine method OVGF(PM3)
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 C
- 2 N 1.37642 * 1
- 3 N 1.28602 * 118.36407 * 2 1
- 4 C 1.37955 * 118.51027 * 0.00317 * 3 2 1
- 5 N 1.37625 * 123.12897 * -0.00211 * 4 3 2
- 6 N 1.28617 * 118.35611 * -0.00012 * 5 4 3
- 7 O 1.35392 * 112.34420 * 179.99563 * 1 2 3
- 8 O 1.35390 * 124.53025 * -179.99976 * 4 3 2
- 9 C 1.41426 * 117.59432 * 179.99799 * 7 1 2
- 10 H 1.09535 * 112.24034 * 62.17779 * 9 7 1
- 11 H 1.09534 * 112.23293 * -62.21587 * 9 7 1
- 12 H 1.09377 * 101.50305 * 179.98192 * 9 7 1
- 13 C 1.41425 * 117.59651 * -0.00905 * 8 4 3
- 14 H 1.09535 * 112.23477 * 62.20685 * 13 8 4
- 15 H 1.09535 * 112.23416 * -62.19005 * 13 8 4
- 16 H 1.09378 * 101.50562 * -179.98986 * 13 8 4
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 C 0.0000 0.0000 0.0000
- 2 N 1.3764 0.0000 0.0000
- 3 N 1.9874 1.1316 0.0000
- 4 C 1.2335 2.2870 0.0001
- 5 N -0.1428 2.2870 0.0001
- 6 N -0.7537 1.1552 0.0000
- 7 O -0.5147 -1.2523 -0.0001
- 8 O 1.7482 3.5392 0.0001
- 9 C -1.9230 -1.3817 -0.0001
- 10 H -2.3792 -0.9483 -0.8967
- 11 H -2.3790 -0.9490 0.8970
- 12 H -2.0422 -2.4689 -0.0005
- 13 C 3.1565 3.6687 0.0002
- 14 H 3.6126 3.2358 -0.8967
- 15 H 3.6125 3.2356 0.8971
- 16 H 3.2756 4.7560 0.0004
-
-
- MOLECULAR POINT GROUP : C2H
- H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
- C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
- N: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
- O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
-
-
- RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 27
-
-
- INTERATOMIC DISTANCES
- 0
- C 1 N 2 N 3 C 4 N 5 N 6
- ------------------------------------------------------------------------------
- C 1 0.000000
- N 2 1.376420 0.000000
- N 3 2.286971 1.286020 0.000000
- C 4 2.598401 2.291429 1.379550 0.000000
- N 5 2.291498 2.745636 2.423323 1.376250 0.000000
- N 6 1.379360 2.423218 2.741176 2.286855 1.286170 0.000000
- O 7 1.353920 2.268165 3.455924 3.947448 3.558800 2.419331
- O 8 3.947428 3.558684 2.419435 1.353900 2.267961 3.455837
- C 9 2.367938 3.577080 4.648448 4.839688 4.077853 2.793434
- H 10 2.713667 3.975943 4.919074 4.931811 4.034034 2.805587
- H 11 2.713816 3.975960 4.919223 4.932142 4.034511 2.806064
- H 12 3.204081 4.216925 5.403827 5.774820 5.121241 3.846399
- C 13 4.839700 4.077731 2.793471 2.367939 3.576884 4.648342
- H 14 4.932082 4.034233 2.805887 2.713798 3.975828 4.919102
- H 15 4.931906 4.034071 2.805767 2.713673 3.975677 4.918931
- H 16 5.774848 5.121142 3.846470 3.204105 4.216753 5.403770
- 0
- O 7 O 8 C 9 H 10 H 11 H 12
- ------------------------------------------------------------------------------
- O 7 0.000000
- O 8 5.298962 0.000000
- C 9 1.414260 6.139470 0.000000
- H 10 2.091071 6.162591 1.095350 0.000000
- H 11 2.090974 6.162981 1.095340 1.793671 0.000000
- H 12 1.952798 7.103853 1.093770 1.796945 1.796949 0.000000
- C 13 6.139505 1.414250 7.162950 7.263964 7.264228 8.043417
- H 14 6.162913 2.090995 7.264196 7.308137 7.525242 8.082318
- H 15 6.162746 2.090988 7.264012 7.524811 7.308108 8.082220
- H 16 7.103903 1.952832 8.043429 8.082122 8.082417 8.970961
- 0
- C 13 H 14 H 15 H 16
- ------------------------------------------------------
- C 13 0.000000
- H 14 1.095350 0.000000
- H 15 1.095350 1.793733 0.000000
- H 16 1.093780 1.796955 1.796925 0.000000
-
- -------------------------------------------------------------------------------
- 1SCF PM3 PRECISE GREENF VECT
- TEST FOR MOPAC 7.0 FOR J.J.P.STEWART
- dimethoxy-s-tetrazine method OVGF(PM3)
-
-
- 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
- SCF FIELD WAS ACHIEVED
-
-
- PM3 CALCULATION
- VERSION 7.00
- Fri Apr 2 08:54:24 1993
-
-
-
-
- FINAL HEAT OF FORMATION = 14.44080 KCAL
-
-
- TOTAL ENERGY = -1799.83570 EV
- ELECTRONIC ENERGY = -8385.72709 EV
- CORE-CORE REPULSION = 6585.89139 EV
-
- IONIZATION POTENTIAL = 10.00519
- NO. OF FILLED LEVELS = 27
- MOLECULAR WEIGHT = 142.117
-
-
- SCF CALCULATIONS = 1
- COMPUTATION TIME = 1.830 SECONDS
-
-
-
-
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 C
- 2 N 1.37642 * 1
- 3 N 1.28602 * 118.36407 * 2 1
- 4 C 1.37955 * 118.51027 * 0.00317 * 3 2 1
- 5 N 1.37625 * 123.12897 * -0.00211 * 4 3 2
- 6 N 1.28617 * 118.35611 * -0.00012 * 5 4 3
- 7 O 1.35392 * 112.34420 * 179.99563 * 1 2 3
- 8 O 1.35390 * 124.53025 * -179.99976 * 4 3 2
- 9 C 1.41426 * 117.59432 * 179.99799 * 7 1 2
- 10 H 1.09535 * 112.24034 * 62.17779 * 9 7 1
- 11 H 1.09534 * 112.23293 * -62.21587 * 9 7 1
- 12 H 1.09377 * 101.50305 * 179.98192 * 9 7 1
- 13 C 1.41425 * 117.59651 * -0.00905 * 8 4 3
- 14 H 1.09535 * 112.23477 * 62.20685 * 13 8 4
- 15 H 1.09535 * 112.23416 * -62.19005 * 13 8 4
- 16 H 1.09378 * 101.50562 * -179.98986 * 13 8 4
-
-
- INTERATOMIC DISTANCES
- 0
- C 1 N 2 N 3 C 4 N 5 N 6
- ------------------------------------------------------------------------------
- C 1 0.000000
- N 2 1.376420 0.000000
- N 3 2.286971 1.286020 0.000000
- C 4 2.598401 2.291429 1.379550 0.000000
- N 5 2.291498 2.745636 2.423323 1.376250 0.000000
- N 6 1.379360 2.423218 2.741176 2.286855 1.286170 0.000000
- O 7 1.353920 2.268165 3.455924 3.947448 3.558800 2.419331
- O 8 3.947428 3.558684 2.419435 1.353900 2.267961 3.455837
- C 9 2.367938 3.577080 4.648448 4.839688 4.077853 2.793434
- H 10 2.713667 3.975943 4.919074 4.931811 4.034034 2.805587
- H 11 2.713816 3.975960 4.919223 4.932142 4.034511 2.806064
- H 12 3.204081 4.216925 5.403827 5.774820 5.121241 3.846399
- C 13 4.839700 4.077731 2.793471 2.367939 3.576884 4.648342
- H 14 4.932082 4.034233 2.805887 2.713798 3.975828 4.919102
- H 15 4.931906 4.034071 2.805767 2.713673 3.975677 4.918931
- H 16 5.774848 5.121142 3.846470 3.204105 4.216753 5.403770
- 0
- O 7 O 8 C 9 H 10 H 11 H 12
- ------------------------------------------------------------------------------
- O 7 0.000000
- O 8 5.298962 0.000000
- C 9 1.414260 6.139470 0.000000
- H 10 2.091071 6.162591 1.095350 0.000000
- H 11 2.090974 6.162981 1.095340 1.793671 0.000000
- H 12 1.952798 7.103853 1.093770 1.796945 1.796949 0.000000
- C 13 6.139505 1.414250 7.162950 7.263964 7.264228 8.043417
- H 14 6.162913 2.090995 7.264196 7.308137 7.525242 8.082318
- H 15 6.162746 2.090988 7.264012 7.524811 7.308108 8.082220
- H 16 7.103903 1.952832 8.043429 8.082122 8.082417 8.970961
- 0
- C 13 H 14 H 15 H 16
- ------------------------------------------------------
- C 13 0.000000
- H 14 1.095350 0.000000
- H 15 1.095350 1.793733 0.000000
- H 16 1.093780 1.796955 1.796925 0.000000
-
-
- MOLECULAR POINT GROUP : C2H
-
-
- EIGENVECTORS
-
-
- Root No. 19 20 21 22 23 24 25 26
-
- 8 BU 2 BG 9 BU 9 AG 3 BG 3 AU 10 BU 10 AG
-
- -13.643 -13.254 -13.020 -12.976 -12.908 -12.273 -11.957 -10.141
-
- S C 1 0.0991 0.0000 0.0133 0.0647 0.0000 0.0000 -0.2017 -0.0013
- Px C 1 -0.0859 0.0000 0.0065 -0.0760 0.0000 0.0000 -0.0787 -0.2333
- Py C 1 -0.1249 0.0000 -0.0682 -0.0830 0.0000 0.0000 -0.1491 0.1330
- Pz C 1 0.0000 -0.3171 0.0000 0.0001 -0.0841 -0.0594 0.0000 0.0000
- S N 2 -0.0007 0.0000 -0.1679 -0.1634 0.0000 0.0000 0.3503 0.2670
- Px N 2 0.0583 0.0000 -0.2010 -0.0141 0.0000 0.0000 0.2043 0.2938
- Py N 2 -0.1155 0.0000 0.3725 0.3185 0.0000 0.0000 -0.2857 -0.2536
- Pz N 2 0.0000 -0.2387 -0.0001 0.0000 0.4448 0.1670 0.0000 0.0000
- S N 3 0.1203 0.0000 -0.1829 -0.2022 0.0000 0.0000 -0.3201 -0.2509
- Px N 3 0.1376 0.0000 -0.4702 -0.3226 -0.0001 0.0000 -0.2826 -0.3458
- Py N 3 0.0403 0.0000 -0.0275 -0.1546 0.0000 0.0000 0.0195 0.1151
- Pz N 3 0.0000 -0.0058 0.0000 0.0000 0.5245 0.1829 0.0000 0.0000
- S C 4 -0.0992 0.0000 -0.0112 0.0651 0.0000 0.0000 0.2017 -0.0013
- Px C 4 -0.0861 0.0000 0.0089 0.0757 0.0000 0.0000 -0.0786 0.2333
- Py C 4 -0.1251 0.0000 -0.0655 0.0849 0.0000 0.0000 -0.1492 -0.1330
- Pz C 4 0.0000 0.3172 0.0000 -0.0001 0.0836 -0.0594 0.0000 0.0000
- S N 5 0.0006 0.0000 0.1629 -0.1686 0.0000 0.0001 -0.3502 0.2670
- Px N 5 0.0584 0.0000 -0.2005 0.0204 0.0000 0.0000 0.2043 -0.2938
- Py N 5 -0.1157 -0.0001 0.3627 -0.3300 0.0000 0.0001 -0.2856 0.2536
- Pz N 5 0.0000 0.2387 0.0001 0.0000 -0.4445 0.1678 0.0000 0.0000
- S N 6 -0.1203 0.0000 0.1766 -0.2077 0.0000 0.0000 0.3201 -0.2509
- Px N 6 0.1376 0.0001 -0.4601 0.3370 0.0000 0.0000 -0.2826 0.3459
- Py N 6 0.0403 0.0000 -0.0228 0.1554 0.0000 0.0000 0.0195 -0.1151
- Pz N 6 0.0000 0.0057 0.0000 0.0001 -0.5243 0.1837 0.0000 0.0000
- S O 7 -0.1218 0.0000 -0.0301 -0.0588 0.0000 0.0000 -0.0096 0.0290
- Px O 7 -0.1142 0.0000 -0.0167 -0.0299 0.0000 0.0000 -0.0131 0.0451
- Py O 7 0.2180 0.0001 0.0570 0.2596 0.0000 0.0000 -0.0002 -0.0440
- Pz O 7 0.0000 -0.2810 0.0000 0.0000 -0.0531 -0.4921 0.0000 0.0000
- S O 8 0.1219 0.0000 0.0282 -0.0597 0.0000 0.0000 0.0096 0.0290
- Px O 8 -0.1144 0.0000 -0.0157 0.0304 0.0000 0.0000 -0.0132 -0.0452
- Py O 8 0.2182 0.0000 0.0490 -0.2612 0.0000 0.0000 -0.0001 0.0441
- Pz O 8 0.0000 0.2812 0.0000 -0.0001 0.0525 -0.4920 0.0000 0.0000
- S C 9 0.0150 0.0000 -0.0116 0.0189 0.0000 0.0000 -0.0053 -0.0124
- Px C 9 0.1395 0.0000 0.0408 0.0262 0.0000 0.0000 0.0232 -0.0667
- Py C 9 -0.3804 -0.0001 -0.1370 -0.2096 -0.0001 0.0000 -0.0251 0.0066
- Pz C 9 0.0000 0.3491 0.0000 -0.0001 0.0944 0.2778 0.0000 0.0000
- S H 10 -0.1841 -0.2659 -0.0618 -0.0925 -0.0658 -0.2403 -0.0135 0.0170
- S H 11 -0.1839 0.2660 -0.0617 -0.0924 0.0658 0.2404 -0.0135 0.0169
- S H 12 0.3274 -0.0001 0.1141 0.1975 0.0000 -0.0001 0.0188 -0.0067
- S C 13 -0.0150 0.0000 0.0122 0.0186 0.0000 0.0000 0.0053 -0.0124
- Px C 13 0.1397 0.0000 0.0399 -0.0274 0.0000 0.0000 0.0233 0.0667
- Py C 13 -0.3810 0.0001 -0.1302 0.2134 0.0000 0.0000 -0.0251 -0.0067
- Pz C 13 0.0000 -0.3492 0.0000 0.0001 -0.0938 0.2778 0.0000 0.0000
- S H 14 0.1843 0.2660 0.0588 -0.0943 0.0653 -0.2404 0.0135 0.0169
- S H 15 0.1844 -0.2660 0.0588 -0.0942 -0.0653 0.2404 0.0135 0.0169
- S H 16 -0.3279 0.0000 -0.1077 0.2007 0.0000 0.0000 -0.0188 -0.0067
-
-
- Root No. 27 28 29 30 31 32 33 34
-
- 4 BG 4 AU 5 AU 11 AG 11 BU 5 BG 12 AG 12 BU
-
- -10.005 -1.449 -1.044 0.926 1.121 1.395 2.052 2.572
-
- S C 1 0.0000 0.0000 0.0000 0.4294 0.3382 0.0000 0.0506 -0.1379
- Px C 1 0.0000 0.0000 0.0000 0.0330 -0.0333 0.0000 -0.1730 0.1470
- Py C 1 0.0000 0.0000 0.0000 0.0580 -0.1067 0.0000 0.2475 -0.2141
- Pz C 1 0.3882 -0.0673 -0.5788 0.0000 0.0000 -0.4270 0.0000 0.0000
- S N 2 0.0000 0.0000 0.0000 -0.1749 -0.1776 0.0000 0.1578 -0.0085
- Px N 2 0.0000 0.0000 0.0000 0.2937 0.1667 0.0000 -0.0416 0.0120
- Py N 2 0.0000 0.0000 0.0000 0.0004 -0.1995 0.0000 0.2276 0.1333
- Pz N 2 0.2974 -0.4745 0.2939 0.0000 0.0000 0.3915 0.0000 0.0000
- S N 3 0.0000 0.0000 0.0000 -0.1646 0.1584 0.0000 -0.2216 -0.1541
- Px N 3 0.0000 0.0000 0.0000 0.1541 -0.2453 0.0000 0.3273 0.2021
- Py N 3 0.0000 0.0000 0.0000 -0.2454 0.0011 0.0000 0.0008 -0.1632
- Pz N 3 -0.2691 0.5192 0.1814 0.0000 0.0001 -0.3836 0.0000 0.0000
- S C 4 0.0000 0.0000 0.0000 0.4288 -0.3390 0.0000 0.0507 0.1376
- Px C 4 0.0000 0.0000 0.0000 -0.0326 -0.0334 0.0000 0.1730 0.1465
- Py C 4 0.0000 0.0000 0.0000 -0.0584 -0.1065 0.0000 -0.2478 -0.2142
- Pz C 4 -0.3882 -0.0671 -0.5788 0.0000 -0.0001 0.4270 0.0000 0.0000
- S N 5 0.0000 0.0000 0.0000 -0.1744 0.1779 0.0000 0.1578 0.0082
- Px N 5 0.0000 0.0000 0.0000 -0.2932 0.1672 0.0000 0.0414 0.0119
- Py N 5 0.0000 0.0000 0.0000 -0.0007 -0.1995 0.0000 -0.2276 0.1338
- Pz N 5 -0.2977 -0.4742 0.2941 0.0000 0.0000 -0.3915 0.0000 0.0000
- S N 6 0.0000 0.0000 0.0000 -0.1648 -0.1581 0.0000 -0.2216 0.1545
- Px N 6 0.0000 0.0000 0.0000 -0.1544 -0.2449 0.0000 -0.3271 0.2025
- Py N 6 0.0000 0.0000 0.0000 0.2451 0.0006 0.0000 -0.0011 -0.1631
- Pz N 6 0.2694 0.5190 0.1816 0.0000 0.0000 0.3837 0.0000 0.0000
- S O 7 0.0000 0.0000 0.0000 -0.1002 -0.1503 0.0000 0.1041 -0.0922
- Px O 7 0.0000 0.0000 0.0000 0.0524 0.0981 0.0000 -0.1792 0.2570
- Py O 7 0.0000 0.0000 0.0000 -0.2236 -0.3123 0.0000 0.0621 -0.0019
- Pz O 7 -0.4033 0.0297 0.2055 0.0000 0.0000 0.1219 0.0000 0.0000
- S O 8 0.0000 0.0000 0.0000 -0.0999 0.1505 0.0000 0.1043 0.0924
- Px O 8 0.0000 0.0000 0.0000 -0.0522 0.0982 0.0000 0.1793 0.2571
- Py O 8 0.0000 0.0000 0.0000 0.2230 -0.3127 0.0000 -0.0622 -0.0022
- Pz O 8 0.4033 0.0296 0.2055 0.0000 0.0000 -0.1219 0.0000 0.0000
- S C 9 0.0000 0.0000 0.0000 0.0505 0.0882 0.0000 -0.2182 0.3217
- Px C 9 0.0000 0.0000 0.0000 0.1201 0.2053 0.0000 -0.2279 0.2292
- Py C 9 0.0000 0.0000 0.0000 0.0121 0.0191 0.0000 -0.0575 0.0927
- Pz C 9 0.0742 -0.0106 0.0124 0.0000 0.0000 0.0198 0.0000 0.0000
- S H 10 -0.1002 0.0046 0.0399 0.0034 0.0001 0.0316 0.0847 -0.1660
- S H 11 0.1002 -0.0047 -0.0399 0.0033 0.0001 -0.0316 0.0846 -0.1660
- S H 12 0.0000 0.0000 0.0000 -0.0637 -0.0905 0.0000 0.0860 -0.0995
- S C 13 0.0000 0.0000 0.0000 0.0502 -0.0883 0.0000 -0.2184 -0.3217
- Px C 13 0.0000 0.0000 0.0000 -0.1196 0.2055 0.0000 0.2281 0.2294
- Py C 13 0.0000 0.0000 0.0000 -0.0120 0.0191 0.0000 0.0576 0.0926
- Pz C 13 -0.0742 -0.0106 0.0124 0.0000 0.0000 -0.0198 0.0000 0.0000
- S H 14 0.1002 0.0046 0.0399 0.0034 -0.0001 -0.0316 0.0847 0.1660
- S H 15 -0.1002 -0.0046 -0.0399 0.0034 -0.0001 0.0316 0.0847 0.1660
- S H 16 0.0000 0.0000 0.0000 -0.0635 0.0906 0.0000 0.0861 0.0996
-
-
- NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
-
- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
- 1 C -0.0158 4.0158
- 2 N 0.0003 4.9997
- 3 N -0.0481 5.0481
- 4 C -0.0159 4.0159
- 5 N 0.0002 4.9998
- 6 N -0.0483 5.0483
- 7 O -0.1350 6.1350
- 8 O -0.1350 6.1350
- 9 C 0.0562 3.9438
- 10 H 0.0434 0.9566
- 11 H 0.0434 0.9566
- 12 H 0.0559 0.9441
- 13 C 0.0562 3.9438
- 14 H 0.0434 0.9566
- 15 H 0.0434 0.9566
- 16 H 0.0559 0.9441
- DIPOLE X Y Z TOTAL
- POINT-CHG. 0.001 -0.001 0.000 0.001
- HYBRID 0.000 0.000 0.000 0.000
- SUM 0.001 -0.001 0.000 0.001
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 C 0.0000 0.0000 0.0000
- 2 N 1.3764 0.0000 0.0000
- 3 N 1.9874 1.1316 0.0000
- 4 C 1.2335 2.2870 0.0001
- 5 N -0.1428 2.2870 0.0001
- 6 N -0.7537 1.1552 0.0000
- 7 O -0.5147 -1.2523 -0.0001
- 8 O 1.7482 3.5392 0.0001
- 9 C -1.9230 -1.3817 -0.0001
- 10 H -2.3792 -0.9483 -0.8967
- 11 H -2.3790 -0.9490 0.8970
- 12 H -2.0422 -2.4689 -0.0005
- 13 C 3.1565 3.6687 0.0002
- 14 H 3.6126 3.2358 -0.8967
- 15 H 3.6125 3.2356 0.8971
- 16 H 3.2756 4.7560 0.0004
-
-
- ATOMIC ORBITAL ELECTRON POPULATIONS
-
- 1.24619 0.92106 0.89624 0.95234 1.63544 1.04578 1.24869 1.06981
- 1.64293 1.36929 0.93531 1.10060 1.24621 0.92111 0.89623 0.95233
- 1.63548 1.04576 1.24858 1.07001 1.64288 1.36937 0.93530 1.10071
- 1.82991 1.23304 1.20677 1.86532 1.82990 1.23304 1.20680 1.86530
- 1.13568 0.80064 1.00161 1.00590 0.95659 0.95661 0.94411 1.13568
- 0.80066 1.00162 1.00589 0.95660 0.95660 0.94411
-
-
-
-
- ************************************************
- * *
- * SEMIEMPIRICAL GREEN FUNCTION CALCULATION *
- * *
- * This package was written by Dr. D.Danovich *
- * Chemistry Department *
- * TECHNION-Israel Institute of Technology *
- * Technion City, Haifa 32000, ISRAEL *
- * *
- ************************************************
-
-
-
- NUMBER OF OCCUPIED MOS 20
- NUMBER OF UNOCCUPIED MOS 19
- PRINTING FLAG 0
-
-
-
- THERE ARE 304590 NONZERO INTEGRALS.
-
-
-
- number of nonzero integrals = 304590 Total number of MO = 46
-
-
- Orbital energy
-
- 1 2 3 4 5 6 7 8 9 10
-
- 11 12 13 14 15 16 17 18 19 20
-
- 21 22 23 24 25 26 27 28 29 30
-
- 31 32 33 34 35 36 37 38 39 40
-
- 41 42 43 44 45 46
-
-
- -39.868-39.206-35.705-29.957-28.757-28.219-26.595-23.259-22.607-20.684
-
-
- -19.197-19.183-17.470-16.910-16.112-15.897-15.109-13.924-13.643-13.254
-
-
- -13.020-12.976-12.908-12.273-11.957-10.141-10.005 -1.449 -1.044 0.926
-
-
- 1.121 1.395 2.052 2.572 2.821 3.414 3.501 3.615 3.645 3.786
-
-
- 3.786 3.866 5.007 5.071 5.570 6.881
-
-
- Higher occupied MO is 27 MO
-
-
-
- TOTAL NUMBER OF OCCUPIED ORBITALS INVOLVED IN THE
- OVGF CALCULATION = 20
- TOTAL NUMBER OF UNOCCUPIED ORBITALS INVOLVED IN THE
- OVGF CALCULATION = 19
- THE NUMBER OF FIRST OCCUPIED MO FOR WHICH OVGF CORRECTION
- MUST BE STARTED = 20
- THE NUMBER OF LAST OCCUPIED MO FOR WHICH OVGF CORRECTION
- MUST BE FINISHED = 27
- TOLERANCE FACTOR = 1.00000000
- SECOND-ORDER CONTRIBUTION = 0
- THIRD-ORDER CONTRIBUTION = 0
- FULL EXPRESSION = 0
- PRINT FACTOR = 0
- ONLY SECOND-ORDER CONTRIBUTION = 1
-
-
-
- RESULTS OF CALCULATION PES
-
- LEVEL 2 IR 3 IR FINAL IR SCF
-
- 20 -12.697 1 0.000 0 0.000 0 -13.254
-
- 21 -12.174 1 0.000 0 0.000 0 -13.020
-
- 22 -12.233 1 0.000 0 0.000 0 -12.976
-
- 23 -12.427 1 0.000 0 0.000 0 -12.908
-
- 24 -11.459 1 0.000 0 0.000 0 -12.273
-
- 25 -11.211 1 0.000 0 0.000 0 -11.957
-
- 26 -9.529 1 0.000 0 0.000 0 -10.141
-
- 27 -9.670 1 0.000 0 0.000 0 -10.005
-
-
- IN CALCULATED USED 20 HOMO and 19 LUMO
- ACCURACY SELFCONSISTENT = 1.00000000
- FINAL RESULT CALCULATED BY 0 METHOD
-
-
- FINAL=0, CALCULATED BY FORMULA W=EP+SUM2+(1+A)**(-1)*SU3R
- FINAL=1, CALCULATED BY FORMULA W=EP+SUM2+(1+G1)**-1)
- *(CS4+CS5+CS6+DS4+DS5+DS6)+(1+G2)**(-1)*(CS1+CS2+CS3+DS1
- +DS2+DS3)+AA
- FINAL= -1, CALCULATED BY FORMULA W=EP+SUM2+(1+A)**(-1)*SUM3
-
-
- CALCULATION RELAXATION EFFECTS ONLY
-
- LEVEL R.effect ENERGY SCF ENERGY
-
- 20 0.038440 -13.2538 13.2154
-
- 21 0.159918 -13.0202 12.8603
-
- 22 0.066830 -12.9759 12.9091
-
- 23 0.217969 -12.9082 12.6903
-
- 24 0.097383 -12.2734 12.1760
-
- 25 0.165876 -11.9573 11.7915
-
- 26 0.180178 -10.1406 9.9605
-
- 27 0.156901 -10.0052 9.8483
-
-
-
- TOTAL CPU TIME: 50.69 SECONDS
-
- == MOPAC DONE ==
--- 0 ----
diff -cdN ../src.old//test_pol.out ./test_pol.out
*** ../src.old//test_pol.out Fri Apr 2 01:53:46 1993
--- ./test_pol.out
***************
*** 1,619 ****
- *******************************************************************************
- ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK **
- *******************************************************************************
-
- MNDO CALCULATION RESULTS
-
-
- *******************************************************************************
- * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:53:24 1993
- * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES
- * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
- * T= - A TIME OF 3600.0 SECONDS REQUESTED
- * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
- ***********************************************************************030BY030
-
-
-
- PARAMETER DEPENDENCE DATA
-
- REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)
- 3 1 4
- 3 2 4
-
- DESCRIPTIONS OF THE FUNCTIONS USED
-
- 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
- 2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE
- POLAR SYMMETRY
- Formaldehyde, for Demonstration Purposes
-
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 O
- 2 C 1.20000 * 1
- 3 H 1.10000 * 120.00000 * 2 1
- 4 H 1.10000 120.00000 180.00000 2 1 3
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 O 0.0000 0.0000 0.0000
- 2 C 1.2000 0.0000 0.0000
- 3 H 1.7500 0.9526 0.0000
- 4 H 1.7500 -0.9526 0.0000
-
-
- MOLECULAR POINT GROUP : C2V
- H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
- C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
- O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
-
-
- RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
-
-
- INTERATOMIC DISTANCES
- 0
- O 1 C 2 H 3 H 4
- ------------------------------------------------------
- O 1 0.000000
- C 2 1.200000 0.000000
- H 3 1.992486 1.100000 0.000000
- H 4 1.992486 1.100000 1.905256 0.000000
- CYCLE: 1 TIME: 0.11 TIME LEFT: 3599.7 GRAD.: 6.340 HEAT:-32.84026
- CYCLE: 2 TIME: 0.05 TIME LEFT: 3599.7 GRAD.: 2.535 HEAT:-32.88011
- HEAT OF FORMATION TEST SATISFIED
- PETERS TEST SATISFIED
-
- -------------------------------------------------------------------------------
- POLAR SYMMETRY
- Formaldehyde, for Demonstration Purposes
-
-
-
- PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
- SCF FIELD WAS ACHIEVED
-
-
- MNDO CALCULATION
- VERSION 7.00
- Fri Apr 2 08:53:25 1993
-
-
-
-
- FINAL HEAT OF FORMATION = -32.88176 KCAL
-
-
- TOTAL ENERGY = -478.11917 EV
- ELECTRONIC ENERGY = -870.69628 EV
- CORE-CORE REPULSION = 392.57711 EV
-
- IONIZATION POTENTIAL = 11.04197
- NO. OF FILLED LEVELS = 6
- MOLECULAR WEIGHT = 30.026
-
-
- SCF CALCULATIONS = 6
- COMPUTATION TIME = 0.410 SECONDS
-
-
-
-
-
- ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
- NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
- (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
-
- 1 O
- 2 C 1.21678 * 1
- 3 H 1.10590 * 123.50231 * 2 1
- 4 H 1.10590 123.50231 180.00000 2 1 3
-
-
- INTERATOMIC DISTANCES
- 0
- O 1 C 2 H 3 H 4
- ------------------------------------------------------
- O 1 0.000000
- C 2 1.216776 0.000000
- H 3 2.046723 1.105904 0.000000
- H 4 2.046723 1.105904 1.844347 0.000000
-
-
- MOLECULAR POINT GROUP : C2V
-
-
- EIGENVALUES
-
- -42.98353 -25.12195 -16.95327 -16.29818 -14.17550 -11.04197 0.85804 3.67676
- 3.84989 7.12409
-
-
- NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
-
- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
- 1 O -0.2903 6.2903
- 2 C 0.2921 3.7079
- 3 H -0.0009 1.0009
- 4 H -0.0009 1.0009
- DIPOLE X Y Z TOTAL
- POINT-CHG. 1.692 0.000 0.000 1.692
- HYBRID 0.475 0.000 0.000 0.475
- SUM 2.166 0.000 0.000 2.166
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 O 0.0000 0.0000 0.0000
- 2 C 1.2168 0.0000 0.0000
- 3 H 1.8272 0.9222 0.0000
- 4 H 1.8272 -0.9222 0.0000
-
-
- ATOMIC ORBITAL ELECTRON POPULATIONS
-
- 1.88270 1.21586 1.89126 1.30050 1.25532 0.86217 0.89095 0.69950
- 1.00087 1.00087
- 1******************** TDHF POLARIZABILITIES ********************
-
-
-
- MOLECULAR WEIGHT = 30.03
-
-
-
- PRINCIPAL MOMENTS OF INERTIA IN CM(-1)
-
- A = 9.833870 B = 1.261600 C = 1.118151
-
-
-
- PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2
-
- A = 2.846554 B = 22.188196 C = 25.034750
-
-
- ROTATION MATRIX FOR ORIENTATION OF MOLECULE:
-
- -1.000000 0.000000 0.000000
- 0.000000 -1.000000 0.000000
- 0.000000 0.000000 1.000000
-
-
- CARTESIAN COORDINATES
-
- NO. ATOM X Y Z
-
- 1 O 0.6094 0.0000 0.0000
- 2 C -0.6074 0.0000 0.0000
- 3 H -1.2178 -0.9222 0.0000
- 4 H -1.2178 0.9222 0.0000
-
-
- ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: -32.8817631428
-
-
- NFREQ= 3 IWFLB= 0 IBET= 1 IGAM= 1
- ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150
-
-
- *****************************************************************
- CALCULATION OF STATIC FIELD QUANTITIES
- *****************************************************************
-
- +++++ ALPHA AT 0.00000 EV.
-
- CONVERGED IN 10 ITERATIONS IN 0.12 SECONDS
- DENSITY CONVERG. TO 9.12302D-04
- ALPHA CONVERG. TO 9.69679D-04
-
- ALPHA(X,X) = 1.8702752D+01
- ALPHA(Y,X) = 1.9863977D-10
- ALPHA(Z,X) = -4.8795465D-10
-
- CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS
- DENSITY CONVERG. TO 6.58506D-04
- ALPHA CONVERG. TO 2.17815D-03
-
- ALPHA(Y,Y) = 9.7938523D+00
- ALPHA(X,Y) = 1.9866331D-10
- ALPHA(Z,Y) = -1.0767537D-08
-
- CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS
- DENSITY CONVERG. TO 7.03620D-04
- ALPHA CONVERG. TO 4.88292D-04
-
- ALPHA(Z,Z) = 2.3469180D+00
- ALPHA(X,Z) = -4.8793269D-10
- ALPHA(Y,Z) = -1.0769376D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.28117 A.U.
-
- +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV.
-
-
- CONVERGED IN 14 ITERATIONS IN 0.68 SECONDS
- MAXIMUM UAB ELEMENT = 5.41598, MAXIMUM DIFFERENCE = 0.00081
-
- BETA(X,X,X) = 37.11909
- BETA(Y,X,X) = 0.00000
- BETA(Z,X,X) = 0.00000
-
- CONVERGED IN 13 ITERATIONS IN 0.65 SECONDS
- MAXIMUM UAB ELEMENT = 9.90247, MAXIMUM DIFFERENCE = 0.00075
-
- BETA(X,X,Y) = 0.00000
- BETA(Y,X,Y) = 39.65181
- BETA(Z,X,Y) = 0.00000
-
- CONVERGED IN 13 ITERATIONS IN 0.65 SECONDS
- MAXIMUM UAB ELEMENT = 4.14332, MAXIMUM DIFFERENCE = 0.00055
-
- BETA(X,X,Z) = 0.00000
- BETA(Y,X,Z) = 0.00000
- BETA(Z,X,Z) = 5.79988
-
- CONVERGED IN 16 ITERATIONS IN 0.76 SECONDS
- MAXIMUM UAB ELEMENT = 12.92266, MAXIMUM DIFFERENCE = 0.00075
-
- BETA(X,Y,Y) = 39.66643
- BETA(Y,Y,Y) = 0.00000
- BETA(Z,Y,Y) = 0.00000
-
- CONVERGED IN 27 ITERATIONS IN 1.23 SECONDS
- MAXIMUM UAB ELEMENT = 9.41027, MAXIMUM DIFFERENCE = 0.00082
-
- BETA(X,Y,Z) = 0.00000
- BETA(Y,Y,Z) = 0.00000
- BETA(Z,Y,Z) = 0.00000
-
- CONVERGED IN 10 ITERATIONS IN 0.50 SECONDS
- MAXIMUM UAB ELEMENT = 0.77301, MAXIMUM DIFFERENCE = 0.00082
-
- BETA(X,Z,Z) = 5.79454
- BETA(Y,Z,Z) = 0.00000
- BETA(Z,Z,Z) = 0.00000
-
-
- AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = 49.54432
- AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 0.00000
- AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = 0.00000
-
-
- AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 49.54432
-
-
-
- +++++ ALPHA AT 0.00000 EV.
-
- CONVERGED IN 10 ITERATIONS IN 0.12 SECONDS
- DENSITY CONVERG. TO 9.12302D-04
- ALPHA CONVERG. TO 9.69679D-04
-
- ALPHA(X,X) = 1.8702752D+01
- ALPHA(Y,X) = 1.9863977D-10
- ALPHA(Z,X) = -4.8795465D-10
-
- CONVERGED IN 11 ITERATIONS IN 0.16 SECONDS
- DENSITY CONVERG. TO 6.58506D-04
- ALPHA CONVERG. TO 2.17815D-03
-
- ALPHA(Y,Y) = 9.7938523D+00
- ALPHA(X,Y) = 1.9866331D-10
- ALPHA(Z,Y) = -1.0767537D-08
-
- CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS
- DENSITY CONVERG. TO 7.03620D-04
- ALPHA CONVERG. TO 4.88292D-04
-
- ALPHA(Z,Z) = 2.3469180D+00
- ALPHA(X,Z) = -4.8793269D-10
- ALPHA(Y,Z) = -1.0769376D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.28117 A.U.
-
-
- GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV.
-
-
- GAMMA(X,X,X,X) = -266.37470
- GAMMA(Y,Y,Y,Y) = 250.55880
- GAMMA(Z,Z,Z,Z) = -5.58304
- GAMMA(X,X,Y,Y) = 168.28002
- GAMMA(X,X,Z,Z) = 78.85592
- GAMMA(Y,Y,X,X) = 168.26779
- GAMMA(Y,Y,Z,Z) = 92.16561
- GAMMA(Z,Z,X,X) = 78.84936
- GAMMA(Z,Z,Y,Y) = 92.14769
-
-
- AVERAGE GAMMA VALUE AT 0.00000 = 131.43349
-
-
-
-
- **********************************************************************
- CALCULATION FOR A FREQUENCY OF 0.25000 EV = 0.00919 A.U.
- WAVELENGTH OF 4959.37 NM = 2016.38525 CM(-1)
- **********************************************************************
-
- +++++ ALPHA AT 0.25000 EV.
-
- CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS
- DENSITY CONVERG. TO 6.72239D-04
- ALPHA CONVERG. TO 4.99296D-04
-
- ALPHA(X,X) = 1.8715372D+01
- ALPHA(Y,X) = 1.9881075D-10
- ALPHA(Z,X) = -4.8830949D-10
-
- CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS
- DENSITY CONVERG. TO 9.45855D-04
- ALPHA CONVERG. TO 2.24448D-03
-
- ALPHA(Y,Y) = 9.8027243D+00
- ALPHA(X,Y) = 1.9881075D-10
- ALPHA(Z,Y) = -1.0775299D-08
-
- CONVERGED IN 9 ITERATIONS IN 0.12 SECONDS
- DENSITY CONVERG. TO 7.79359D-04
- ALPHA CONVERG. TO 4.92324D-04
-
- ALPHA(Z,Z) = 2.3475754D+00
- ALPHA(X,Z) = -4.8827469D-10
- ALPHA(Y,Z) = -1.0776999D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.28856 A.U.
-
- +++++ BETA (SECOND HARMONIC GENERATION) AT 0.25000 EV.
-
-
- CONVERGED IN 15 ITERATIONS IN 0.72 SECONDS
- MAXIMUM UAB ELEMENT = 6.10703, MAXIMUM DIFFERENCE = 0.00071
-
- BETA(X,X,X) = 37.23892
- BETA(Y,X,X) = 0.00000
- BETA(Z,X,X) = 0.00000
-
- CONVERGED IN 14 ITERATIONS IN 0.66 SECONDS
- MAXIMUM UAB ELEMENT = 11.12295, MAXIMUM DIFFERENCE = 0.00080
-
- BETA(X,X,Y) = 0.00000
- BETA(Y,X,Y) = 39.87349
- BETA(Z,X,Y) = 0.00000
-
- CONVERGED IN 13 ITERATIONS IN 0.62 SECONDS
- MAXIMUM UAB ELEMENT = 4.18466, MAXIMUM DIFFERENCE = 0.00073
-
- BETA(X,X,Z) = 0.00000
- BETA(Y,X,Z) = 0.00000
- BETA(Z,X,Z) = 5.82077
-
- CONVERGED IN 17 ITERATIONS IN 0.80 SECONDS
- MAXIMUM UAB ELEMENT = 14.46534, MAXIMUM DIFFERENCE = 0.00070
-
- BETA(X,Y,Y) = 39.84208
- BETA(Y,Y,Y) = 0.00000
- BETA(Z,Y,Y) = 0.00000
-
- CONVERGED IN 31 ITERATIONS IN 1.46 SECONDS
- MAXIMUM UAB ELEMENT = 7.99153, MAXIMUM DIFFERENCE = 0.00088
-
- BETA(X,Y,Z) = 0.00000
- BETA(Y,Y,Z) = 0.00000
- BETA(Z,Y,Z) = 0.00000
-
- CONVERGED IN 11 ITERATIONS IN 0.56 SECONDS
- MAXIMUM UAB ELEMENT = 0.72359, MAXIMUM DIFFERENCE = 0.00062
-
- BETA(X,Z,Z) = 5.80957
- BETA(Y,Z,Z) = 0.00000
- BETA(Z,Z,Z) = 0.00000
-
-
- AVERAGE BETAX(SHG) VALUE AT 0.25000 EV = 49.75139
- AVERAGE BETAY(SHG) VALUE AT 0.25000 EV = 0.00000
- AVERAGE BETAZ(SHG) VALUE AT 0.25000 EV = 0.00000
-
-
- AVERAGE BETA (SHG) VALUE AT 0.25000 EV = 49.75139
-
-
-
- +++++ ALPHA AT 0.75000 EV.
-
- CONVERGED IN 12 ITERATIONS IN 0.18 SECONDS
- DENSITY CONVERG. TO 6.32423D-04
- ALPHA CONVERG. TO 3.90550D-04
-
- ALPHA(X,X) = 1.8813606D+01
- ALPHA(Y,X) = 2.0000668D-10
- ALPHA(Z,X) = -4.9109244D-10
-
- CONVERGED IN 12 ITERATIONS IN 0.16 SECONDS
- DENSITY CONVERG. TO 9.16083D-04
- ALPHA CONVERG. TO 1.39529D-03
-
- ALPHA(Y,Y) = 9.8757114D+00
- ALPHA(X,Y) = 2.0000890D-10
- ALPHA(Z,Y) = -1.0837074D-08
-
- CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS
- DENSITY CONVERG. TO 9.70704D-04
- ALPHA CONVERG. TO 5.25219D-04
-
- ALPHA(Z,Z) = 2.3528539D+00
- ALPHA(X,Z) = -4.9102877D-10
- ALPHA(Y,Z) = -1.0838383D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.34739 A.U.
-
-
- GAMMA (THIRD HARMONIC GENERATION) AT 0.25000 EV.
-
-
- GAMMA(X,X,X,X) = -267.76847
- GAMMA(Y,Y,Y,Y) = 257.49135
- GAMMA(Z,Z,Z,Z) = -5.56557
- GAMMA(X,X,Y,Y) = 171.17037
- GAMMA(X,X,Z,Z) = 79.45773
- GAMMA(Y,Y,X,X) = 172.28486
- GAMMA(Y,Y,Z,Z) = 95.81644
- GAMMA(Z,Z,X,X) = 79.33961
- GAMMA(Z,Z,Y,Y) = 94.47450
-
-
- AVERAGE GAMMA VALUE AT 0.25000 = 135.34017
-
-
-
-
- **********************************************************************
- CALCULATION FOR A FREQUENCY OF 0.50000 EV = 0.01837 A.U.
- WAVELENGTH OF 2479.68 NM = 4032.77050 CM(-1)
- **********************************************************************
-
- +++++ ALPHA AT 0.50000 EV.
-
- CONVERGED IN 11 ITERATIONS IN 0.13 SECONDS
- DENSITY CONVERG. TO 8.73662D-04
- ALPHA CONVERG. TO 5.89236D-04
-
- ALPHA(X,X) = 1.8751929D+01
- ALPHA(Y,X) = 1.9925084D-10
- ALPHA(Z,X) = -4.8934555D-10
-
- CONVERGED IN 12 ITERATIONS IN 0.15 SECONDS
- DENSITY CONVERG. TO 6.78563D-04
- ALPHA CONVERG. TO 1.18625D-03
-
- ALPHA(Y,Y) = 9.8306287D+00
- ALPHA(X,Y) = 1.9926460D-10
- ALPHA(Z,Y) = -1.0797760D-08
-
- CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS
- DENSITY CONVERG. TO 8.67690D-04
- ALPHA CONVERG. TO 5.04526D-04
-
- ALPHA(Z,Z) = 2.3495508D+00
- ALPHA(X,Z) = -4.8930370D-10
- ALPHA(Y,Z) = -1.0799934D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.31070 A.U.
-
- +++++ BETA (SECOND HARMONIC GENERATION) AT 0.50000 EV.
-
-
- CONVERGED IN 16 ITERATIONS IN 0.75 SECONDS
- MAXIMUM UAB ELEMENT = 6.89407, MAXIMUM DIFFERENCE = 0.00068
-
- BETA(X,X,X) = 37.58620
- BETA(Y,X,X) = 0.00000
- BETA(Z,X,X) = 0.00000
-
- CONVERGED IN 15 ITERATIONS IN 0.71 SECONDS
- MAXIMUM UAB ELEMENT = 12.53908, MAXIMUM DIFFERENCE = 0.00090
-
- BETA(X,X,Y) = 0.00000
- BETA(Y,X,Y) = 40.52671
- BETA(Z,X,Y) = 0.00000
-
- CONVERGED IN 14 ITERATIONS IN 0.67 SECONDS
- MAXIMUM UAB ELEMENT = 4.52869, MAXIMUM DIFFERENCE = 0.00054
-
- BETA(X,X,Z) = 0.00000
- BETA(Y,X,Z) = 0.00000
- BETA(Z,X,Z) = 5.88487
-
- CONVERGED IN 18 ITERATIONS IN 0.88 SECONDS
- MAXIMUM UAB ELEMENT = 16.29772, MAXIMUM DIFFERENCE = 0.00074
-
- BETA(X,Y,Y) = 40.38414
- BETA(Y,Y,Y) = 0.00000
- BETA(Z,Y,Y) = 0.00000
-
- CONVERGED IN 37 ITERATIONS IN 1.71 SECONDS
- MAXIMUM UAB ELEMENT = 6.91763, MAXIMUM DIFFERENCE = 0.00091
-
- BETA(X,Y,Z) = 0.00000
- BETA(Y,Y,Z) = 0.00000
- BETA(Z,Y,Z) = 0.00000
-
- CONVERGED IN 11 ITERATIONS IN 0.55 SECONDS
- MAXIMUM UAB ELEMENT = 0.67840, MAXIMUM DIFFERENCE = 0.00090
-
- BETA(X,Z,Z) = 5.85568
- BETA(Y,Z,Z) = 0.00000
- BETA(Z,Z,Z) = 0.00000
-
-
- AVERAGE BETAX(SHG) VALUE AT 0.50000 EV = 50.36431
- AVERAGE BETAY(SHG) VALUE AT 0.50000 EV = 0.00000
- AVERAGE BETAZ(SHG) VALUE AT 0.50000 EV = 0.00000
-
-
- AVERAGE BETA (SHG) VALUE AT 0.50000 EV = 50.36431
-
-
-
- +++++ ALPHA AT 1.50000 EV.
-
- CONVERGED IN 13 ITERATIONS IN 0.17 SECONDS
- DENSITY CONVERG. TO 7.43870D-04
- ALPHA CONVERG. TO 5.34468D-04
-
- ALPHA(X,X) = 1.9153587D+01
- ALPHA(Y,X) = 2.0416113D-10
- ALPHA(Z,X) = -5.0073494D-10
-
- CONVERGED IN 14 ITERATIONS IN 0.17 SECONDS
- DENSITY CONVERG. TO 6.73578D-04
- ALPHA CONVERG. TO 8.39619D-04
-
- ALPHA(Y,Y) = 1.0129345D+01
- ALPHA(X,Y) = 2.0417801D-10
- ALPHA(Z,Y) = -1.1054686D-08
-
- CONVERGED IN 10 ITERATIONS IN 0.14 SECONDS
- DENSITY CONVERG. TO 7.59157D-04
- ALPHA CONVERG. TO 3.32814D-04
-
- ALPHA(Z,Z) = 2.3712611D+00
- ALPHA(X,Z) = -5.0064898D-10
- ALPHA(Y,Z) = -1.1053966D-08
-
- ISOTROPIC AVERAGE ALPHA = 10.55140 A.U.
-
-
- GAMMA (THIRD HARMONIC GENERATION) AT 0.50000 EV.
-
-
- GAMMA(X,X,X,X) = -272.31877
- GAMMA(Y,Y,Y,Y) = 279.50799
- GAMMA(Z,Z,Z,Z) = -5.51310
- GAMMA(X,X,Y,Y) = 179.98516
- GAMMA(X,X,Z,Z) = 81.33992
- GAMMA(Y,Y,X,X) = 184.80112
- GAMMA(Y,Y,Z,Z) = 108.22405
- GAMMA(Z,Z,X,X) = 80.85389
- GAMMA(Z,Z,Y,Y) = 102.17581
-
-
- AVERAGE GAMMA VALUE AT 0.50000 = 147.81122
-
-
-
-
-
- TOTAL CPU TIME: 18.49 SECONDS
-
- == MOPAC DONE ==
--- 0 ----
diff -cdN ../src.old//testdata.dat ./testdata.dat
*** ../src.old//testdata.dat
--- ./testdata.dat Thu Jan 26 14:22:20 1995
***************
*** 0 ****
--- 1,117 ----
+ nointer noxyz + mndo dump=8
+ t=2000 + thermo(298,298) force isotope
+ ROT=2
+ DEMONSTRATION OF MOPAC - FORCE AND THERMODYNAMICS CALCULATION
+ FORMALDEHYDE, MNDO ENERGY = -32.8819 See Manual.
+ O
+ C 1.216487 1 1 0 0
+ H 1.106109 1 123.513310 1 2 1 0
+ H 1.106109 1 123.513310 1 180.000000 1 2 1 3
+ 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
+ CHARGE=2 OPEN(4,3) SINGLET ROOT=6 force
+ Methane RHF dication, 6th singlet state (totally symmetric)
+ Check that vibrational frequencies are 1343(T) 2488(A) 2554(E) 4620(T) +/-1
+ H
+ C 1.2298156
+ H 1.2298156 0 109.471221
+ H 1.2298156 0 109.471221 0 -120.000000 0 2 1 3
+ H 1.2298156 0 109.471221 0 120.000000 0 2 1 3
+
+ gnorm=0 &
+ PM3
+ Methanol Check that heat of formation is -51.8773 kcal/mol
+ C
+ O 1.4 1 1
+ H 1.0 1 109 1 1 2
+ H 1.0 1 109 1 120 1 1 2 3
+ H 1.0 1 109 1 120 1 1 2 4
+ H 1.0 1 120 1 30 1 2 1 3
+
+ gnorm=0 AIGIN
+ Ethane, showing use of Gaussian Z-matrix input (AIGIN is necessary in this run)
+ Check that heat of formation is -19.7220
+ C
+ C 1 r21
+ H 2 r32 1 a321
+ H 2 r32 1 a321 3 120 0
+ H 2 r32 1 a321 3 240 0
+ H 1 r32 2 a321 3 d6321 0
+ H 1 r32 2 a321 3 -d6321 0
+ H 1 r32 2 a321 3 180 0
+
+ r21 1.5
+ r32 1.0
+ a321 109.0
+ d6321 60.0
+
+ ts +
+ am1
+ Location of transition state for HCN -> HNC
+ Check the heat of formation is 118.456 kcal/mol
+ H
+ C 1.3 1
+ N 1.3 1 60 1
+
+ SYMMETRY CHARGE=2 OPEN(4,3) SINGLET ROOT=6 setup=testdata.dat rot=12
+ Methane Check that the extra keywords are being read in from start of file
+
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4123
+ C 1.2298156 1 0.000000 0 0.000000 0 1 0 0 0.3509
+ H 1.2298156 0 109.471000 0 0.000000 0 2 1 0 0.4123
+ H 1.2298156 0 109.471000 0 -120.000000 0 2 1 3 0.4123
+ H 1.2298156 0 109.471000 0 120.000000 0 2 1 3 0.4123
+
+ 2 1 3 4 5
+
+ 1scf
+ Aniline Check that atom labels are being output.
+
+ C(Ph-NH2)
+ C(Atom 2) 1.4 1 1
+ C(Atom 3) 1.4 1 120 1 2 1
+ C(Atom 4) 1.4 1 120 1 0 1 3 2 1
+ C(Atom 5) 1.4 1 120 1 0 1 4 3 2
+ C(Atom 6) 1.4 1 120 1 0 1 5 4 3
+ N(Ph-NH2) 1.4 1 120 1 180 1 1 2 3
+ H(on N) 1.0 1 109 1 0 1 7 1 2
+ H(on N) 1.0 1 109 1 120 1 7 1 8
+ H(Ortho) 1.0 1 120 1 180 1 2 3 4
+ H(Meta) 1.0 1 120 1 180 1 3 4 5
+ H(Para) 1.0 1 120 1 180 1 4 5 6
+ H(Meta') 1.0 1 120 1 180 1 5 6 1
+ H(Ortho') 1.0 1 120 1 180 1 6 1 2
+
+ pm3 denout symmetry
+ Formaldehyde. Density matrix written to disk.
+
+ o
+ c 1.2 1 1
+ h 1.1 1 120 1 2 1
+ h 1.1 0 120 0 180 0 2 1 3
+
+ 3 1 4
+ 3 2 4
+
+ am1 symm
+ water. This calculation ensures that the information on formaldehyde is lost.
+
+ o
+ h 1.1 1 1
+ h 1.1 0 104 1 1 2
+
+ 2 1 3
+
+ oldgeo mndo
+ Water The geometry used is that for the previous run (water)
+
+ pm3 oldens symmetry gnorm=0 pl 1scf
+ Formaldehyde Check the PLS to ensure that the density matrix was read
+ in correctly
+ O 0.0000000 0 0.000000 0
+ C 1.2020463 1 0.000000 0
+ H 1.0912524 1 121.774563 1
+ H 1.0912524 0 121.774563 0 180.000000 0 2 1 3
+
+ 3 1 4
+ 3 2 4
+
diff -cdN ../src.old//tests.csh ./tests.csh
*** ../src.old//tests.csh
--- ./tests.csh Mon Jan 30 10:52:32 1995
***************
*** 0 ****
--- 1,8 ----
+ #!/usr/bin/tcsh
+ foreach x (*.dat)
+ rm -rf temp
+ mkdir temp
+ cp $x temp/FOR005
+ (cd temp ; ../mopac )
+ cp temp/FOR006 $x:r.out
+ end
diff -cdN ../src.old//timer.f ./timer.f
*** ../src.old//timer.f Tue Apr 20 03:38:20 1993
--- ./timer.f Tue Jan 17 13:06:31 1995
***************
*** 14,20 ****
C
C THE ACT OF CALLING THIS ROUTINE COSTS 0.026 SECONDS
C
! T0=T0+0.026
T2=SECOND()
IF(INDEX(A,'BEF').EQ.0.AND.A.NE.' ')THEN
WRITE(6,'(2X,A,A,F7.2,A,F8.2)')
--- 14,20 ----
C
C THE ACT OF CALLING THIS ROUTINE COSTS 0.026 SECONDS
C
! T0=T0+0.026D0
T2=SECOND()
IF(INDEX(A,'BEF').EQ.0.AND.A.NE.' ')THEN
WRITE(6,'(2X,A,A,F7.2,A,F8.2)')
***************
*** 22,27 ****
ELSE
WRITE(6,'(40X,''TIME LOST:'',F7.2)')T2-T1
ENDIF
! T1=T2+0.026
RETURN
END
--- 22,27 ----
ELSE
WRITE(6,'(40X,''TIME LOST:'',F7.2)')T2-T1
ENDIF
! T1=T2+0.026D0
RETURN
END
diff -cdN ../src.old//timout.f ./timout.f
*** ../src.old//timout.f Tue Apr 20 03:38:20 1993
--- ./timout.f Tue Jan 17 13:07:04 1995
***************
*** 63,71 ****
DO 20 I = 1,NUMAT
IF = NFIRST(I)
IL = NLAST(I)
! SUM = 0.0
! POP(I) = 0.0
! CHRG(I) = 0.0
DO 10 J = IF,IL
C
C Diagonal element of mulliken matrix
--- 63,71 ----
DO 20 I = 1,NUMAT
IF = NFIRST(I)
IL = NLAST(I)
! SUM = 0.0D0
! POP(I) = 0.0D0
! CHRG(I) = 0.0D0
DO 10 J = IF,IL
C
C Diagonal element of mulliken matrix
***************
*** 121,127 ****
C
C Write out the Dipole Moment
C
! IF(KCHRGE.NE.0) DIP = 0.0
WRITE(16, '(I4,F10.3,'' Charge,Dipole Moment'')', ERR=30)
1KCHRGE, DIP
RETURN
--- 121,127 ----
C
C Write out the Dipole Moment
C
! IF(KCHRGE.NE.0) DIP = 0.0D0
WRITE(16, '(I4,F10.3,'' Charge,Dipole Moment'')', ERR=30)
1KCHRGE, DIP
RETURN
diff -cdN ../src.old//update.f ./update.f
*** ../src.old//update.f Tue Apr 20 03:38:20 1993
--- ./update.f Tue Jan 17 15:08:31 1995
***************
*** 85,91 ****
240 GUESS3(IELMNT,KFN)=PARAM
RETURN
250 NATORB(IELMNT)=PARAM
! I=INT(PARAM+0.5)
IF(I.NE.9.AND.I.NE.4.AND.I.NE.1)THEN
WRITE(6,'(///10X,'' UNACCEPTABLE VALUE FOR NO. OF ORBITALS'',
1'' ON ATOM'')')
--- 85,91 ----
240 GUESS3(IELMNT,KFN)=PARAM
RETURN
250 NATORB(IELMNT)=PARAM
! I=INT(PARAM+0.5D0)
IF(I.NE.9.AND.I.NE.4.AND.I.NE.1)THEN
WRITE(6,'(///10X,'' UNACCEPTABLE VALUE FOR NO. OF ORBITALS'',
1'' ON ATOM'')')
diff -cdN ../src.old//upsurf.f ./upsurf.f
*** ../src.old//upsurf.f Tue Apr 20 03:38:20 1993
--- ./upsurf.f Tue Jan 17 15:09:06 1995
***************
*** 14,36 ****
DIMENSION XX(3),XA(3),COBAS(3,NPPA,NUMATM)
DIMENSION XSP(4,MAXNSS),NSET(MAXNSS,MAXNSS)
C Added to satisfy the LAPACK call to DGETRI. SJC 1/10/93
! DIMENSION IPIV(MAXNSS)
LOGICAL DIN(NPPA)
COMMON / SOLVI / NSPA,NSS,IATSP(MAXNSS),NAR(MAXNSS),NN(2,NUMATM)
COMMON / SOLVR / DIPL,FEPSI,RDS,DISEX2,TM(3,3,NUMATM),
& AAMAT(MAXNSS,MAXNSS),ADMAT(MAXNSS,MAXNSS),
& CCMAT(MAXORB,MAXORB), BBMAT(MAXORB,MAXNSS),
& COSURF(3,MAXNSS), SRAD(NUMATM)
! COMMON /DIRVEC/ DIRVEC(3,NPPA), DIRTM(3,NPPA)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE (IW,IFILES(6))
EQUIVALENCE (ADMAT,COBAS),(BBMAT,XSP)
! FDIAG=1.05D0*SQRT(NPPA+0.)
AREA=0.0D0
! DS=SQRT(4./NSPA)
C2DS=COS(2.0D0*DS)
NSS1=0
DO 1000 I=1,NUMAT
--- 14,37 ----
DIMENSION XX(3),XA(3),COBAS(3,NPPA,NUMATM)
DIMENSION XSP(4,MAXNSS),NSET(MAXNSS,MAXNSS)
C Added to satisfy the LAPACK call to DGETRI. SJC 1/10/93
! DIMENSION IPIV(MAXNSS)
! DIMENSION DIRTM(3,NPPA)
LOGICAL DIN(NPPA)
COMMON / SOLVI / NSPA,NSS,IATSP(MAXNSS),NAR(MAXNSS),NN(2,NUMATM)
COMMON / SOLVR / DIPL,FEPSI,RDS,DISEX2,TM(3,3,NUMATM),
& AAMAT(MAXNSS,MAXNSS),ADMAT(MAXNSS,MAXNSS),
& CCMAT(MAXORB,MAXORB), BBMAT(MAXORB,MAXNSS),
& COSURF(3,MAXNSS), SRAD(NUMATM)
! COMMON /DIRVEC/ DIRVEC(3,NPPA), NNX(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CHANEL/ IFILES(30)
EQUIVALENCE (IW,IFILES(6))
EQUIVALENCE (ADMAT,COBAS),(BBMAT,XSP)
! FDIAG=1.05D0*SQRT(NPPA+0.D0)
AREA=0.0D0
! DS=SQRT(4.D0/NSPA)
C2DS=COS(2.0D0*DS)
NSS1=0
DO 1000 I=1,NUMAT
***************
*** 121,127 ****
2020 CONTINUE
DO 2040 K = 1, NUMAT
IF (K . EQ. I) GO TO 2040
! DIST=0.
DO 2030 IX=1,3
DIST = DIST + (XX(IX) - COORD(IX,K))**2
2030 CONTINUE
--- 122,128 ----
2020 CONTINUE
DO 2040 K = 1, NUMAT
IF (K . EQ. I) GO TO 2040
! DIST=0.D0
DO 2030 IX=1,3
DIST = DIST + (XX(IX) - COORD(IX,K))**2
2030 CONTINUE
***************
*** 150,156 ****
345 XSP(IX,IPM)=XSP(IX,IPM)+DIRTM(IX,J)
350 CONTINUE
DO 400 IPS=NSS0,NSS1
! DIST=0.
IF (NAR(IPS) .EQ. 0) THEN
GO TO 400
END IF
--- 151,157 ----
345 XSP(IX,IPM)=XSP(IX,IPM)+DIRTM(IX,J)
350 CONTINUE
DO 400 IPS=NSS0,NSS1
! DIST=0.D0
IF (NAR(IPS) .EQ. 0) THEN
GO TO 400
END IF
***************
*** 176,188 ****
AA=0.D0
DO 140 K=1,NARI
J1=NSET(IPS,K)
! AA=AA+.5*FDIAG
X1=DIRVEC(1,J1)
X2=DIRVEC(2,J1)
X3=DIRVEC(3,J1)
DO 140 L=1,K-1
J2=NSET(IPS,L)
! AA=AA+1./SQRT((X1-DIRVEC(1,J2))**2+
& (X2-DIRVEC(2,J2))**2+(X3-DIRVEC(3,J2))**2)
140 CONTINUE
AA=2*AA/RI
--- 177,189 ----
AA=0.D0
DO 140 K=1,NARI
J1=NSET(IPS,K)
! AA=AA+.5D0*FDIAG
X1=DIRVEC(1,J1)
X2=DIRVEC(2,J1)
X3=DIRVEC(3,J1)
DO 140 L=1,K-1
J2=NSET(IPS,L)
! AA=AA+1.D0/SQRT((X1-DIRVEC(1,J2))**2+
& (X2-DIRVEC(2,J2))**2+(X3-DIRVEC(3,J2))**2)
140 CONTINUE
AA=2*AA/RI
***************
*** 195,201 ****
141 XA(IX)=XSP(IX,IPS)
DO 169 JPS=1,IPS-1
NARJ=NAR(JPS)
! DIST=0.
DO 143 IX=1,3
143 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2
IF (DIST .LT. DISEX2) THEN
--- 196,202 ----
141 XA(IX)=XSP(IX,IPS)
DO 169 JPS=1,IPS-1
NARJ=NAR(JPS)
! DIST=0.D0
DO 143 IX=1,3
143 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2
IF (DIST .LT. DISEX2) THEN
diff -cdN ../src.old//writmo.f ./writmo.f
*** ../src.old//writmo.f Tue Apr 20 03:38:20 1993
--- ./writmo.f Thu Jan 26 15:22:15 1995
***************
*** 3,11 ****
INCLUDE 'SIZES'
CHARACTER KEYWRD*241
DOUBLE PRECISION MECI
COMMON /KEYWRD/ KEYWRD
COMMON /ELEMTS/ ELEMNT(107)
! COMMON /GEOM / GEO(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /HMATRX/ H(MPACK)
--- 3,12 ----
INCLUDE 'SIZES'
CHARACTER KEYWRD*241
DOUBLE PRECISION MECI
+ COMPLEX SEC, VEC
COMMON /KEYWRD/ KEYWRD
COMMON /ELEMTS/ ELEMNT(107)
! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /HMATRX/ H(MPACK)
***************
*** 24,30 ****
COMMON /NUMSCF/ NSCF
COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC)
COMMON /ATHEAT/ ATHEAT
! PARAMETER (MXDIM=MAXORB+NUMATM)
COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),ISTA(2)
COMMON /CORE / CORE(107)
COMMON /LAST / LAST
--- 25,31 ----
COMMON /NUMSCF/ NSCF
COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC)
COMMON /ATHEAT/ ATHEAT
! PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),ISTA(2)
COMMON /CORE / CORE(107)
COMMON /LAST / LAST
***************
*** 54,63 ****
--- 55,66 ----
DIMENSION Q(MAXORB), Q2(MAXORB), COORD(3,NUMATM)
1,IEL1(107), NELEMT(107), IEL2(107)
DIMENSION W(N2ELEC), DUMY(3)
+ DIMENSION GCOORD(1)
LOGICAL UHF, CI, SINGLT, TRIPLT, EXCITD, PRTGRA, STILL
CHARACTER TYPE(3)*11, IDATE*24, CALCN(2)*5, GTYPE*13, GRTYPE*14,
1 FLEPO(16)*58, ITER(2)*58, NUMBRS(11)*1, GETNAM*80
CHARACTER*2 ELEMNT, IELEMT(20), CALTYP*7, NAMFIL*80, NAME*4
+ CHARACTER NAMO*4, ISTA*4
SAVE ICALCN, NUMBRS, CALCN, TYPE, FLEPO, ITER
EQUIVALENCE (W,WJ)
DOUBLE PRECISION WJ, WK
***************
*** 155,160 ****
--- 158,164 ----
C COSMO change
IF (ISEPS) THEN
CALL DIELEN(EDIE)
+ IW = 6
WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV''
1 )')EDIE
ENDIF
***************
*** 202,208 ****
1 ,'' DEGREES'')')XREACT*DEGREE
ENDIF
WRITE(6,'( 10X,''REACTION GRADIENT ='',F17.5,A14
! 1 )')GCOORD,GRTYPE
ENDIF
IF(NALPHA.GT.0)THEN
EIONIS=-MAX(EIGS(NALPHA), EIGB(NBETA))
--- 206,212 ----
1 ,'' DEGREES'')')XREACT*DEGREE
ENDIF
WRITE(6,'( 10X,''REACTION GRADIENT ='',F17.5,A14
! 1 )')GCOORD(1),GRTYPE
ENDIF
IF(NALPHA.GT.0)THEN
EIONIS=-MAX(EIGS(NALPHA), EIGB(NBETA))
***************
*** 237,243 ****
1WRITE(6,'( 10X,''MOLECULAR WEIGHT ='',F11.3)')SUMW
IF(LATOM.EQ.0) WRITE(6,'(/)')
WRITE(6,'(10X,''SCF CALCULATIONS = '',I14 )') NSCF
! TIM=SECOND(1)-TIME0
I=TIM*0.000001D0
TIM=TIM-I*1000000
CALL TIMOUT(6,TIM)
--- 241,247 ----
1WRITE(6,'( 10X,''MOLECULAR WEIGHT ='',F11.3)')SUMW
IF(LATOM.EQ.0) WRITE(6,'(/)')
WRITE(6,'(10X,''SCF CALCULATIONS = '',I14 )') NSCF
! TIM=SECOND()-TIME0
I=TIM*0.000001D0
TIM=TIM-I*1000000
CALL TIMOUT(6,TIM)
***************
*** 591,597 ****
1 ,'' DEGREES'')')XREACT*DEGREE
ENDIF
WRITE(IWRITE,'( 10X,''REACTION GRADIENT ='',F17.6,A14
! 1 )')GCOORD,GRTYPE
ENDIF
WRITE(IWRITE,'( 10X,''DIPOLE =''
1,F16.5, '' DEBYE'')')DIP
--- 595,601 ----
1 ,'' DEGREES'')')XREACT*DEGREE
ENDIF
WRITE(IWRITE,'( 10X,''REACTION GRADIENT ='',F17.6,A14
! 1 )')GCOORD(1),GRTYPE
ENDIF
WRITE(IWRITE,'( 10X,''DIPOLE =''
1,F16.5, '' DEBYE'')')DIP
***************
*** 615,621 ****
WRITE(IWRITE,'( 10X,''MOLECULAR WEIGHT ='',F14.3)')SUMW
WRITE(IWRITE,'( 10X,''SCF CALCULATIONS =''
1,I10)') NSCF
! TIM=SECOND(1)-TIME0
CALL TIMOUT(IWRITE,TIM)
WRITE(IWRITE,'(//10X,''FINAL GEOMETRY OBTAINED'',36X,''CHARGE'')')
CALL GEOUT(IWRITE)
--- 619,625 ----
WRITE(IWRITE,'( 10X,''MOLECULAR WEIGHT ='',F14.3)')SUMW
WRITE(IWRITE,'( 10X,''SCF CALCULATIONS =''
1,I10)') NSCF
! TIM=SECOND()-TIME0
CALL TIMOUT(IWRITE,TIM)
WRITE(IWRITE,'(//10X,''FINAL GEOMETRY OBTAINED'',36X,''CHARGE'')')
CALL GEOUT(IWRITE)
|
